<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100510</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.6292"
                        y3="0.0386"
                        z3="-0.4590"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.2414"
                        y3="-1.6731"
                        z3="-1.1660"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0717"
                        y3="2.4703"
                        z3="1.5022"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.3753"
                        y3="1.0876"
                        z3="1.3306"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.1632"
                        y3="1.7066"
                        z3="-0.0101"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.1601"
                        y3="-0.7236"
                        z3="0.0095"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.1233"
                        y3="-1.9471"
                        z3="0.9654"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.2218"
                        y3="1.0895"
                        z3="-0.6644"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.5557"
                        y3="1.4203"
                        z3="1.0217"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2356"
                        y3="-1.5792"
                        z3="0.7467"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5018"
                        y3="-2.1250"
                        z3="0.5712"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.1007"
                        y3="-1.7341"
                        z3="0.0524"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.2404"
                        y3="-0.8004"
                        z3="0.5125"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2959"
                        y3="0.6212"
                        z3="0.1427"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0403"
                        y3="-1.1541"
                        z3="-0.9301"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6902"
                        y3="-0.0122"
                        z3="-1.3357"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.1950"
                        y3="1.2731"
                        z3="-0.6200"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.4515"
                        y3="2.0418"
                        z3="-1.6698"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.1472"
                        y3="-1.2069"
                        z3="1.7711"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6963"
                        y3="-2.5727"
                        z3="0.8089"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.5218"
                        y3="-2.6120"
                        z3="-0.4099"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9699"
                        y3="-2.7910"
                        z3="1.3025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.9101"
                        y3="-1.9795"
                        z3="1.9579"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.2865"
                        y3="-0.9773"
                        z3="0.2377"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2044"
                        y3="-0.3069"
                        z3="1.4912"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.1331"
                        y3="-2.1899"
                        z3="-1.2257"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.4708"
                        y3="0.0728"
                        z3="-2.0774"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.4079"
                        y3="2.1645"
                        z3="-1.3689"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.5171"
                        y3="1.5191"
                        z3="-2.6272"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.9007"
                        y3="3.0328"
                        z3="-1.7809"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.12009999999987</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/C9H12N4O5/c1-7(14)18-5-3-10-8(15)6-12-4-2-11-9(12)13(16)17/h2,4,10H,3,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,11,15,13,10,17,12,14,7,8,6,9,5,2,3,4,1/E:(16,17)/CRV:2.3,4.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:30OO1O1O1O1NNN2NCCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6;s7;s2s7s10;s1s11;s6s8s9;s6;s8s15;s1s5;s17;s10;s10;s11;s11;s7;s13;s13;s15;s16;s18;s18;s18;/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-21611.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=000100510.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100510</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="30">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 13 13 15 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 17 12 9 9 17 10 14 15 11 12 23 14 16 14 12 19 20 13 21 22 24 25 16 26 27 18 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4217 1.3675 1.228 1.2648 1.2647 1.2236 1.4595 1.3582 1.3575 1.4448 1.3873 1.0157 1.3145 1.3725 1.3997 1.5139 1.0935 1.0969 1.5177 1.0955 1.0943 1.096 1.0967 1.3751 1.0811 1.0801 1.4986 1.093 1.0928 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 10 10 14 11 11 12 14 3 3 4 6 6 6 12 12 19 7 7 7 13 13 21 2 2 7 1 1 1 11 11 24 6 6 8 6 6 16 8 8 15 1 1 5 17 17 17 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">17 14 15 15 12 23 23 16 4 14 14 12 19 20 19 20 20 13 21 22 21 22 22 7 10 10 11 24 25 24 25 25 8 9 9 16 26 26 15 27 27 5 18 18 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">115.8054 126.4583 125.057 108.4841 122.864 117.5801 119.5557 104.7571 120.4237 119.7886 119.7876 112.7968 108.9527 107.0714 113.1485 107.7026 106.81 111.5563 108.4523 107.5026 110.1484 110.4164 108.6709 125.1785 123.4423 111.3791 109.4054 109.5275 109.2778 109.4711 110.0135 109.1312 111.2813 125.0298 123.6888 104.3151 123.2784 132.4064 111.1624 121.2869 127.5507 126.0513 109.8929 124.0558 109.7815 109.7921 109.4005 110.6221 108.5656 108.6481</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">17 17 17 13 13 14 14 14 15 15 15 10 10 15 15 10 10 14 14 12 12 12 23 23 23 11 11 23 23 16 16 14 14 3 3 4 4 6 6 19 19 20 20 7 7 7 21 21 21 22 22 22 6 6 26 26 1 1 1 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">13 13 13 17 17 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 14 14 16 16 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">11 24 25 5 18 12 19 20 12 19 20 8 9 8 9 16 26 16 26 13 21 22 13 21 22 2 10 2 10 6 9 15 27 6 8 6 8 2 7 2 7 2 7 1 24 25 1 24 25 1 24 25 8 27 8 27 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-179.9945 -60.0005 59.5003 -0.0085 179.9765 -90.3327 36.1941 151.3655 89.992 -143.4812 -28.3098 -179.7292 0.1845 -0.0094 179.9042 179.7116 -0.3347 -0.013 179.9407 89.9914 -31.4915 -148.8198 -89.8387 148.6784 31.3501 0.0022 -179.8624 179.8291 -0.0355 0.0275 -179.8876 -0.0363 -179.9829 -149.9116 29.9917 30.0725 -150.0242 -29.2438 150.6236 -153.4967 26.3707 88.6882 -91.4444 -61.5069 178.4646 58.5486 58.987 -61.0415 179.0425 179.0153 58.9868 -60.9292 0.0306 179.9731 -179.9169 0.0256 60.0861 -61.7315 179.1237 -119.9285 118.2539 -0.8909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7901 LenP2D= 25758.</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= 204 RedAO= T EigKep= 3.07D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 21 out of a maximum of 152</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="84">0.00130 0.00394 0.00551 0.00834 0.01007 0.01245 0.01541 0.01722 0.01889 0.02141 0.02308 0.02354 0.02401 0.03607 0.03678 0.04040 0.04483 0.04784 0.05274 0.05651 0.05736 0.06538 0.07192 0.07332 0.07422 0.08096 0.09388 0.09473 0.10707 0.11293 0.13104 0.13536 0.14774 0.15561 0.15968 0.15996 0.16034 0.16079 0.16401 0.21692 0.22058 0.23142 0.23975 0.24235 0.24555 0.24800 0.24961 0.25039 0.25199 0.25995 0.26823 0.28797 0.30411 0.31144 0.33004 0.34036 0.34106 0.34143 0.34257 0.34394 0.34413 0.34471 0.34497 0.34582 0.35944 0.36054 0.37581 0.38655 0.40134 0.42286 0.45627 0.45930 0.46702 0.47968 0.49149 0.50972 0.51651 0.53821 0.62000 0.70789 0.76007 0.78642 0.89904 0.92841</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.18729993D-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">0.00211558 0.00000531 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000464 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.80950 2.66883 2.39507 2.42547 2.48347 2.36152 2.80243 2.65928 2.62390 2.77951 2.59430 1.94550 2.55726 2.61445 2.71525 2.93432 2.07535 2.07928 2.89419 2.08483 2.09402 2.08702 2.09145 2.66276 2.05389 2.05387 2.85146 2.09030 2.08265 2.07826 2.01944 2.28023 2.15159 1.84262 2.13224 2.06894 2.04728 1.83371 2.15089 2.07657 2.05572 1.90614 1.90571 1.88010 1.96566 1.88032 1.92386 1.94309 1.87389 1.93513 1.93770 1.89186 1.88156 2.18382 2.10391 1.99442 1.87066 1.91727 1.89156 1.93594 1.96239 1.88551 1.95846 2.17622 2.14851 1.86290 2.11926 2.30078 1.92694 2.11805 2.23820 2.12975 1.92983 2.22349 1.91369 1.93585 1.91269 1.87188 1.90128 1.92775 -2.98158 -0.87676 1.17963 0.04706 -3.07961 -1.41844 0.73787 2.82716 1.56010 -2.56677 -0.47748 3.01575 -0.12471 0.01551 -3.12494 -3.02957 0.09078 -0.01619 3.10416 2.25490 0.13066 -1.92056 -0.59891 -2.72315 1.50882 0.18797 -2.90478 3.04515 -0.04760 -0.00793 3.13255 -0.00278 3.13856 3.06577 -0.07456 -0.07392 3.06893 -1.50417 1.59103 2.65863 -0.52935 0.53327 -2.65471 -0.99099 -3.08391 1.08585 1.09574 -0.99719 -3.11061 -3.12392 1.06634 -1.04708 0.01229 -3.12904 -3.10498 0.03688 1.33133 -0.73278 -2.86578 -1.79435 2.42473 0.29173</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">-0.00005 -0.00006 -0.00008 0.00007 -0.00006 0.00007 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00008 0.00007 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00000 0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00005 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00006 0.00003 -0.00002 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00005 0.00005 -0.00003 0.00003 0.00005 0.00005 0.00007 -0.00002 0.00007 0.00000 -0.00001 0.00005 -0.00006 -0.00004 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00005 0.00001 0.00009 -0.00002 0.00010 -0.00003 -0.00019 -0.00003 -0.00018 0.00005 -0.00004 0.00001 0.00002 -0.00010 -0.00008 0.00013 0.00001 0.00004 0.00000 -0.00013 -0.00011 0.00007 -0.00004 0.00012 0.00009 0.00004 0.00000 -0.00002 -0.00008 0.00004 -0.00004 0.00001 -0.00002 0.00008 -0.00004 0.00003 0.00001 0.00009 -0.00007 -0.00002 -0.00007 0.00006 0.00001 -0.00004 -0.00001 0.00003 -0.00020 0.00016 0.00007 -0.00013 -0.00006 0.00015 0.00111 0.00110 0.00120 -0.00049 0.00069 -0.00114 -0.00125 -0.00122 -0.00069 -0.00080 -0.00076 0.00038 0.00046 -0.00002 0.00006 -0.00032 -0.00020 0.00003 0.00015 -0.00104 -0.00085 -0.00092 0.00060 0.00079 0.00072 0.00050 -0.00005 -0.00110 -0.00165 0.00000 -0.00008 0.00002 0.00015 0.00144 0.00153 0.00184 0.00193 0.00077 0.00129 0.00093 0.00146 0.00090 0.00142 0.00009 0.00008 -0.00003 -0.00016 -0.00017 -0.00027 0.00000 -0.00001 -0.00011 -0.00003 -0.00018 -0.00017 -0.00031 0.00263 0.00282 0.00247 0.00389 0.00408 0.00374</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">-0.00019 -0.00015 -0.00013 0.00013 -0.00015 0.00007 0.00000 0.00011 -0.00018 0.00019 0.00018 -0.00007 0.00013 -0.00011 -0.00013 -0.00003 0.00001 0.00003 0.00004 0.00006 -0.00009 0.00004 -0.00002 0.00009 0.00000 -0.00001 0.00006 0.00008 -0.00005 -0.00002 0.00004 0.00002 0.00004 0.00001 -0.00011 0.00007 -0.00013 -0.00003 0.00003 -0.00011 0.00008 0.00011 -0.00004 -0.00007 0.00007 -0.00023 0.00015 0.00000 0.00000 -0.00007 -0.00022 0.00032 -0.00004 -0.00010 -0.00004 0.00013 -0.00018 -0.00001 0.00021 -0.00005 0.00020 -0.00016 -0.00004 0.00003 0.00001 0.00003 0.00014 -0.00018 0.00003 0.00010 -0.00013 -0.00002 0.00006 -0.00004 -0.00035 0.00019 0.00013 0.00019 -0.00032 0.00014 -0.00349 -0.00366 -0.00374 -0.00034 -0.00014 0.00042 0.00055 0.00067 0.00110 0.00124 0.00135 0.00119 -0.00011 0.00059 -0.00070 -0.00039 -0.00082 0.00015 -0.00028 0.00021 0.00048 0.00056 0.00091 0.00118 0.00126 -0.00004 0.00020 -0.00071 -0.00046 -0.00107 0.00020 0.00115 0.00093 -0.00033 -0.00176 -0.00047 -0.00190 0.00010 -0.00013 0.00003 -0.00020 -0.00005 -0.00028 -0.00176 -0.00161 -0.00151 -0.00190 -0.00176 -0.00165 -0.00188 -0.00173 -0.00163 -0.00082 -0.00058 -0.00034 -0.00010 0.00571 0.00557 0.00518 0.00592 0.00578 0.00539</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">-0.00016 -0.00016 -0.00014 0.00013 -0.00014 0.00010 0.00006 0.00016 -0.00021 0.00022 0.00023 -0.00002 0.00021 -0.00013 -0.00006 -0.00003 0.00000 0.00008 -0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00012 -0.00001 0.00001 0.00006 0.00011 -0.00011 -0.00001 0.00013 0.00001 0.00014 -0.00002 -0.00030 0.00004 -0.00031 0.00002 -0.00001 -0.00009 0.00010 0.00001 -0.00012 0.00007 0.00008 -0.00019 0.00015 -0.00013 -0.00011 -0.00001 -0.00025 0.00044 0.00005 -0.00006 -0.00003 0.00011 -0.00026 0.00004 0.00017 -0.00004 0.00018 -0.00008 -0.00008 0.00005 0.00003 0.00011 0.00007 -0.00019 -0.00004 0.00016 -0.00012 -0.00006 0.00005 -0.00001 -0.00055 0.00035 0.00020 0.00006 -0.00038 0.00029 -0.00238 -0.00256 -0.00254 -0.00083 0.00055 -0.00073 -0.00070 -0.00055 0.00041 0.00044 0.00059 0.00157 0.00035 0.00057 -0.00064 -0.00071 -0.00102 0.00018 -0.00012 -0.00083 -0.00037 -0.00036 0.00151 0.00197 0.00198 0.00045 0.00015 -0.00180 -0.00211 -0.00107 0.00012 0.00117 0.00108 0.00111 -0.00023 0.00137 0.00003 0.00087 0.00116 0.00097 0.00126 0.00085 0.00114 -0.00167 -0.00153 -0.00153 -0.00206 -0.00192 -0.00192 -0.00188 -0.00174 -0.00174 -0.00085 -0.00076 -0.00051 -0.00041 0.00834 0.00839 0.00765 0.00981 0.00986 0.00913</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.80933 2.66867 2.39493 2.42560 2.48333 2.36162 2.80249 2.65944 2.62368 2.77973 2.59453 1.94548 2.55747 2.61432 2.71519 2.93429 2.07535 2.07936 2.89417 2.08484 2.09397 2.08706 2.09143 2.66287 2.05387 2.05388 2.85152 2.09041 2.08255 2.07825 2.01957 2.28024 2.15172 1.84260 2.13194 2.06898 2.04697 1.83373 2.15088 2.07648 2.05582 1.90616 1.90558 1.88017 1.96574 1.88014 1.92402 1.94296 1.87378 1.93512 1.93744 1.89230 1.88161 2.18376 2.10388 1.99453 1.87040 1.91731 1.89173 1.93590 1.96257 1.88544 1.95838 2.17627 2.14853 1.86301 2.11933 2.30059 1.92690 2.11821 2.23808 2.12969 1.92988 2.22349 1.91314 1.93620 1.91289 1.87194 1.90090 1.92804 -2.98396 -0.87933 1.17710 0.04623 -3.07907 -1.41917 0.73717 2.82662 1.56051 -2.56633 -0.47689 3.01732 -0.12435 0.01608 -3.12559 -3.03028 0.08976 -0.01601 3.10404 2.25407 0.13030 -1.92092 -0.59740 -2.72118 1.51079 0.18842 -2.90463 3.04335 -0.04970 -0.00900 3.13267 -0.00161 3.13965 3.06688 -0.07480 -0.07254 3.06896 -1.50330 1.59220 2.65960 -0.52809 0.53412 -2.65357 -0.99266 -3.08545 1.08431 1.09368 -0.99911 -3.11253 -3.12580 1.06460 -1.04882 0.01143 -3.12979 -3.10549 0.03647 1.33966 -0.72439 -2.85813 -1.78454 2.43460 0.30085</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">0.000081 0.000026 0.009108 0.002116</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">-1.178965e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 13 13 15 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 17 12 9 9 17 10 14 15 11 12 23 14 16 14 12 19 20 13 21 22 24 25 16 26 27 18 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4867 1.4123 1.2674 1.2835 1.3142 1.2497 1.483 1.4072 1.3885 1.4709 1.3728 1.0295 1.3532 1.3835 1.4368 1.5528 1.0982 1.1003 1.5315 1.1032 1.1081 1.1044 1.1067 1.4091 1.0869 1.0869 1.5089 1.1061 1.1021 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 10 10 14 11 11 12 14 3 3 4 6 6 6 12 12 19 7 7 7 13 13 21 2 2 7 1 1 1 11 11 24 6 6 8 6 6 16 8 8 15 1 1 5 17 17 17 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">17 14 15 15 12 23 23 16 4 14 14 12 19 20 19 20 20 13 21 22 21 22 22 7 10 10 11 24 25 24 25 25 8 9 9 16 26 26 15 27 27 5 18 18 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">115.7051 130.6477 123.2769 105.5744 122.1682 118.5414 117.3004 105.0638 123.237 118.9786 117.7843 109.214 109.189 107.7218 112.6241 107.7346 110.2293 111.3307 107.366 110.8745 111.0219 108.3954 107.8054 125.1237 120.5453 114.2718 107.1806 109.8514 108.3785 110.9212 112.4369 108.0318 112.2114 124.6881 123.1005 106.7361 121.4245 131.8252 110.4055 121.3552 128.2394 122.0259 110.571 127.3968 109.6466 110.9162 109.589 107.251 108.9356 110.4517</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">17 17 17 13 13 14 14 14 15 15 15 10 10 15 15 10 10 14 14 12 12 12 23 23 23 11 11 23 23 16 16 14 14 3 3 4 4 6 6 19 19 20 20 7 7 7 21 21 21 22 22 22 6 6 26 26 1 1 1 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">13 13 13 17 17 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 12 12 12 12 14 14 16 16 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">11 24 25 5 18 12 19 20 12 19 20 8 9 8 9 16 26 16 26 13 21 22 13 21 22 2 10 2 10 6 9 15 27 6 8 6 8 2 7 2 7 2 7 1 24 25 1 24 25 1 24 25 8 27 8 27 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-170.8321 -50.2348 67.588 2.6965 -176.4489 -81.2707 42.277 161.9845 89.3872 -147.0652 -27.3577 172.7897 -7.1451 0.8888 -179.046 -173.5816 5.2013 -0.9275 177.8554 129.1963 7.4863 -110.0401 -34.3149 -156.0249 86.4488 10.7697 -166.4317 174.4744 -2.727 -0.4542 179.4818 -0.1595 179.8264 175.6557 -4.2722 -4.2351 175.8369 -86.1827 91.1596 152.3283 -30.3295 30.554 -152.1037 -56.7794 -176.6952 62.2144 62.7811 -57.1346 -178.2251 -178.9874 61.0969 -59.9935 0.704 -179.2807 -177.9023 2.1131 76.2795 -41.9851 -164.1972 -102.8085 138.9269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</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="2.6292"
                                 y3="0.0386"
                                 z3="-0.4590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.2414"
                                 y3="-1.6731"
                                 z3="-1.1660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.0717"
                                 y3="2.4703"
                                 z3="1.5022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.3753"
                                 y3="1.0876"
                                 z3="1.3306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.1632"
                                 y3="1.7066"
                                 z3="-0.0101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.1601"
                                 y3="-0.7236"
                                 z3="0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.1233"
                                 y3="-1.9471"
                                 z3="0.9654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.2218"
                                 y3="1.0895"
                                 z3="-0.6644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.5557"
                                 y3="1.4203"
                                 z3="1.0217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2356"
                                 y3="-1.5792"
                                 z3="0.7467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.5018"
                                 y3="-2.1250"
                                 z3="0.5712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.1007"
                                 y3="-1.7341"
                                 z3="0.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.2404"
                                 y3="-0.8004"
                                 z3="0.5125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.2959"
                                 y3="0.6212"
                                 z3="0.1427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.0403"
                                 y3="-1.1541"
                                 z3="-0.9301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6902"
                                 y3="-0.0122"
                                 z3="-1.3357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.1950"
                                 y3="1.2731"
                                 z3="-0.6200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.4515"
                                 y3="2.0418"
                                 z3="-1.6698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.1472"
                                 y3="-1.2069"
                                 z3="1.7711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.6963"
                                 y3="-2.5727"
                                 z3="0.8089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.5218"
                                 y3="-2.6120"
                                 z3="-0.4099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.9699"
                                 y3="-2.7910"
                                 z3="1.3025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.9101"
                                 y3="-1.9795"
                                 z3="1.9579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.2865"
                                 y3="-0.9773"
                                 z3="0.2377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.2044"
                                 y3="-0.3069"
                                 z3="1.4912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.1331"
                                 y3="-2.1899"
                                 z3="-1.2257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.4708"
                                 y3="0.0728"
                                 z3="-2.0774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.4079"
                                 y3="2.1645"
                                 z3="-1.3689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.5171"
                                 y3="1.5191"
                                 z3="-2.6272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.9007"
                                 y3="3.0328"
                                 z3="-1.7809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.12009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N4O5/c1-7(14)18-5-3-10-8(15)6-12-4-2-11-9(12)13(16)17/h2,4,10H,3,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,11,15,13,10,17,12,14,7,8,6,9,5,2,3,4,1/E:(16,17)/CRV:2.3,4.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:30OO1O1O1O1NNN2NCCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6;s7;s2s7s10;s1s11;s6s8s9;s6;s8s15;s1s5;s17;s10;s10;s11;s11;s7;s13;s13;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6186692 0.2799111 0.2351878</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.273441"
                                 y3="-2.501713"
                                 z3="-0.442012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.955213"
                                 y3="-2.654743"
                                 z3="1.202516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.772282"
                                 y3="-1.152472"
                                 z3="1.759452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.025141"
                                 y3="-0.738023"
                                 z3="-0.014465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.126214"
                                 y3="-0.142927"
                                 z3="1.413506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.031921"
                                 y3="-1.908746"
                                 z3="-1.381774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.23976"
                                 y3="0.631415"
                                 z3="-2.558244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.963008"
                                 y3="2.682054"
                                 z3="-0.947743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.181497"
                                 y3="1.600187"
                                 z3="-2.341666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.237663"
                                 y3="3.056489"
                                 z3="-2.155057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.12009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N4O5/c1-7(14)18-5-3-10-8(15)6-12-4-2-11-9(12)13(16)17/h2,4,10H,3,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,11,15,13,10,17,12,14,7,8,6,9,5,2,3,4,1/E:(16,17)/CRV:2.3,4.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:30OO1O1O1O1NNN2NCCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6;s7;s2s7s10;s1s11;s6s8s9;s6;s8s15;s1s5;s17;s10;s10;s11;s11;s7;s13;s13;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.141840 0.000000 3.718278 5.926108 0.000000 3.695202 4.596512 2.285509 0.000000 2.329815 6.415658 4.637397 5.264770 0.000000 4.229563 3.187145 3.656176 2.851615 6.367806 0.000000 2.835654 2.343758 4.487225 2.887216 4.934242 3.222581 0.000000 4.357905 5.005885 2.798986 3.611325 5.955362 2.291581 4.770045 0.000000 3.479633 4.824187 1.283504 1.314196 4.983183 2.519184 3.489336 2.453470 0.000000 4.455486 2.453122 4.466216 2.872099 6.692495 1.482984 2.459343 3.735615 3.194710 0.000000 2.429224 2.900504 5.219428 4.003980 4.222053 4.439615 1.470854 5.651610 4.470031 3.845521 0.000000 3.610522 1.267415 4.902116 3.366319 5.896874 2.475075 1.372846 4.402209 3.746988 1.552773 2.489628 0.000000 1.486721 4.159129 4.633995 3.994786 2.734793 4.944090 2.479487 5.566195 4.250503 4.719928 1.531541 3.618364 0.000000 3.778592 4.204217 2.344968 2.356285 5.607020 1.407233 3.622047 1.353245 1.436847 2.626479 4.676581 3.359586 4.734273 0.000000 4.986421 3.572399 4.552403 4.188530 7.094684 1.388506 4.304185 2.293244 3.618451 2.527216 5.350894 3.325026 5.872407 2.226541 0.000000 5.040381 4.676551 4.134614 4.508828 6.858266 2.245047 5.097092 1.383505 3.561884 3.672118 6.001468 4.369990 6.192361 2.172215 1.409071 0.000000 1.412282 5.498412 3.811539 4.489014 1.249665 5.228517 4.208164 4.764938 4.039038 5.685620 3.734657 4.984798 2.454852 4.473414 5.879087 5.618487 0.000000 2.401865 5.928029 3.485911 4.773617 2.475675 5.047253 4.985803 3.961908 3.924869 5.872712 4.816139 5.456995 3.776528 4.097360 5.438068 4.840988 1.508930 0.000000 4.743680 3.322658 4.253408 2.300095 6.823757 2.115650 2.617870 4.128237 2.986453 1.098228 4.088715 2.220183 4.856380 2.863237 3.351809 4.333831 5.918206 6.198875 0.000000 5.429129 2.594399 5.456796 3.898276 7.710218 2.098407 3.316105 4.360956 4.192545 1.100308 4.623724 2.159317 5.660613 3.441642 2.634399 3.977599 6.682099 6.812712 1.803455 0.000000 2.709253 2.444160 5.791037 4.746851 4.571721 4.548054 2.085483 5.744297 5.020127 4.041050 1.103245 2.537522 2.185182 4.934914 5.203434 5.878878 3.988323 4.922361 4.543258 4.662080 0.000000 3.390257 3.503698 6.064106 4.637484 4.839756 5.320034 2.133736 6.682160 5.310855 4.503001 1.108107 3.160614 2.155144 5.629321 6.284795 7.028410 4.578660 5.790177 4.602899 5.188571 1.786814 0.000000 2.930223 3.228953 3.783313 1.982804 4.832689 3.171334 1.029514 4.549724 2.811917 2.533879 2.161094 2.059393 2.659226 3.293734 4.441462 5.106730 4.147093 4.888049 2.306406 3.532191 2.986698 2.707800 0.000000 2.131947 4.828479 5.550797 5.084793 2.568973 5.937836 3.437964 6.448568 5.283979 5.723680 2.184790 4.500953 1.104406 5.729176 6.761797 7.033197 2.670128 4.099817 5.918630 6.611086 2.522271 2.509901 3.728221 0.000000 2.114900 4.866389 4.366469 3.658950 2.817088 5.246547 2.794976 5.826460 4.096671 4.978563 2.205532 4.098137 1.106745 4.892196 6.336508 6.624916 2.774371 4.113079 4.869618 5.984145 3.119943 2.526456 2.584542 1.789220 0.000000 5.685169 3.422915 5.604604 5.008153 7.879988 2.163994 4.690083 3.358729 4.604160 2.788125 5.706925 3.490986 6.442913 3.263939 1.086869 2.282395 6.677316 6.314389 3.728372 2.472125 5.420482 6.563600 4.991114 7.283011 6.989588 0.000000 5.817786 5.478113 4.947507 5.560743 7.494863 3.305339 6.097647 2.158751 4.541781 4.690384 6.908720 5.329104 7.052937 3.207505 2.250010 1.086861 6.255787 5.296664 5.391495 4.878018 6.685081 7.957377 6.158022 7.818245 7.543211 2.807080 0.000000 2.798310 6.087989 2.508177 4.149815 3.081874 4.640721 4.991806 3.327511 3.162149 5.574283 5.112885 5.437905 4.145988 3.480171 5.120193 4.430064 2.150061 1.106139 5.773990 6.542633 5.370702 6.088835 4.697752 4.684506 4.270302 6.101090 4.945916 0.000000 2.556915 5.378777 3.893630 4.981661 3.266369 4.619647 4.878769 3.560768 4.074240 5.524681 4.765022 5.091704 4.012931 3.857520 4.774812 4.170362 2.163065 1.102092 6.031656 6.356582 4.650442 5.814785 4.956183 4.355387 4.574023 5.566588 4.531329 1.777975 0.000000 3.330699 6.955396 4.274578 5.771070 2.653397 6.102481 6.033597 4.817154 4.896738 6.968796 5.742049 6.536233 4.581578 5.103001 6.410512 5.687047 2.144553 1.099770 7.287159 7.899616 5.816306 6.663809 5.931785 4.709091 4.874468 7.281487 6.003807 1.795148 1.808625 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5117838 0.3705944 0.2812188</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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 8058 LenP2D= 26486.</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= 204 RedAO= T EigKep= 3.09D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30.</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">-943.511437127459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.546204660314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034767532856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.289084700782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.257119959533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.662819594577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.373734893795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.839255500109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176435905532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.697710228048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.141545272060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.955287934875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257577706827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.989075268540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033787333665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.023686410082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034611141542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029208865419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005522455337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029988618358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000779752939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.030014689598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026071240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.030017053211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002363613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029956582076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060471135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029953576391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003005685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029957085318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003508927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029957087542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029957211201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029957225757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029957227107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029957227162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.029957227151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-944.029957227</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.413980000328e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.976543692361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708061807420e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 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">-3.65167238e-01 -3.20447424e+00 5.25197419e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015303210 -0.004621705 -0.012644772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003041466 -0.003059310 -0.043577035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024949444 0.026552327 0.004513596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046448710 -0.027611749 0.005112939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035110633 0.004801612 0.027230494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035543506 -0.030785555 0.027047951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014535776 -0.006035466 -0.002844218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025394771 0.023950649 -0.015883758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002740674 0.017928958 0.012437617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017562507 -0.007058680 0.004335443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000542022 -0.001624716 -0.005743619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013643433 0.006284735 0.042704011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014898628 -0.016105304 0.019125003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002467325 0.003201690 -0.003646969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003754573 -0.016827997 -0.006767732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025482487 0.013711485 -0.023086511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024262777 0.016293769 -0.028015899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001246811 0.006665529 -0.001889766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003613674 0.002419789 0.004192929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002966877 -0.006002492 0.000585474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000713040 -0.002025192 -0.005537435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007913982 -0.003139576 0.002751169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002435358 0.003606673 0.003981061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008503570 -0.000257948 0.001216913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002970946 0.003059973 0.006266725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590545 -0.002686949 -0.000515097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003056916 0.001464025 -0.003669046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007531681 -0.002038420 -0.001956011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004731506 -0.003747718 -0.005883701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002394918 0.003687564 0.000160244</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046448710</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015300419</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064776124014</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064802395119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026271105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064792713980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009681139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064802485335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009771355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064802903552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000418217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064802972595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064802975355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064802975480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064802975497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064802975516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-944.064802976</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.400570224940e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.019240833910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.730077051305e+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=223077871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145906 IEndB=      145906 NGot=   939524096 MDV=   720753686</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753686 LenY=   720711629</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.400570224940D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5231.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T16:09:05.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.208454 -0.203182 -0.164695 -0.217294 -0.232733 -0.075653 -0.362514 -0.002391 0.066945 -0.568618 -0.434071 0.318501 -0.205766 0.171386 -0.143769 -0.307557 0.283510 -0.758258 0.259041 0.255407 0.257640 0.223194 0.308238 0.229395 0.223054 0.277826 0.268932 0.254982 0.246211 0.240692</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.14440901e+00 -1.45556515e+00 -2.57936498e-02</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.232E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.0304977,-9.2966067,4.2661091,-1.4911852,3.7373659,-7.3950685</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12N4O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.144409 -1.4555652 -0.0257936</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="2.16007291"
                        y3="0.20515875"
                        z3="-0.43533374">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000072080 -0.000029200 -0.000050008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012055 0.000051231 0.000055752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037982 0.000056289 -0.000027961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000014786 0.000036119 -0.000044701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000037952 0.000041982 0.000095651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000069054 -0.000060301 0.000040832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004457 0.000108125 -0.000014208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000171153 0.000012630 0.000018059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000087636 -0.000129238 0.000083518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000072766 0.000014586 -0.000035181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000049870 -0.000031128 0.000084506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000018687 -0.000056865 -0.000034363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000084976 0.000085979 -0.000006578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000169390 0.000010514 -0.000047419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000049940 0.000009521 0.000108166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000058078 0.000017177 -0.000074159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000080596 -0.000088020 -0.000048342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004671 0.000009485 -0.000033431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009364 0.000012345 -0.000001829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019892 -0.000034242 -0.000023036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021939 0.000021257 0.000005241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000710 -0.000014865 -0.000020766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000032171 -0.000067893 -0.000037129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012812 -0.000011411 0.000009560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000032061 0.000018224 -0.000006458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006025 0.000009418 -0.000025868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000017699 -0.000022208 -0.000024245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004235 0.000039714 0.000024050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008320 -0.000003189 0.000027915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000020083 -0.000006038 0.000002432</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.03314028"
                        y3="-3.30762504"
                        z3="-0.50610542"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.42676169"
                        y3="2.37799647"
                        z3="1.11793953"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.40517117"
                        y3="0.37527024"
                        z3="2.21892712"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.87618041"
                        y3="1.77940491"
                        z3="-0.50435034"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.91110095"
                        y3="-0.80611039"
                        z3="0.10511007"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.96949899"
                        y3="-1.88613401"
                        z3="1.06465276"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.04506839"
                        y3="1.26135211"
                        z3="-0.87417263"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.75859445"
                        y3="1.14166746"
                        z3="1.21153483"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4855383"
                        y3="-1.95716184"
                        z3="0.9377081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.33937673"
                        y3="-2.01076706"
                        z3="0.54377427"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.10598386"
                        y3="-2.46625977"
                        z3="0.43895531"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.01947532"
                        y3="-0.64307109"
                        z3="0.43200352"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.55355753"
                        y3="0.55343551"
                        z3="0.16916003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65201363"
                        y3="-0.94218441"
                        z3="-1.06128618"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.73162944"
                        y3="0.33865756"
                        z3="-1.64316807"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.71614109"
                        y3="1.44338062"
                        z3="-0.82537784"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.71870445"
                        y3="2.2437584"
                        z3="-1.62624225"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.46718909"
                        y3="-1.6523754"
                        z3="1.99263594"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.21557867"
                        y3="-2.76671327"
                        z3="0.78822145"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.27344054"
                        y3="-2.50171313"
                        z3="-0.44201177"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.95521341"
                        y3="-2.65474332"
                        z3="1.20251578"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.77228246"
                        y3="-1.15247248"
                        z3="1.75945153"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.02514052"
                        y3="-0.73802311"
                        z3="-0.01446461"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.12621428"
                        y3="-0.14292712"
                        z3="1.41350619"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.03192141"
                        y3="-1.90874648"
                        z3="-1.38177389"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.23975982"
                        y3="0.63141523"
                        z3="-2.55824392"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.96300761"
                        y3="2.68205443"
                        z3="-0.94774277"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.18149719"
                        y3="1.60018713"
                        z3="-2.34166559"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.23766276"
                        y3="3.05648911"
                        z3="-2.15505737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.12009999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N4O5/c1-7(14)18-5-3-10-8(15)6-12-4-2-11-9(12)13(16)17/h2,4,10H,3,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,11,15,13,10,17,12,14,7,8,6,9,5,2,3,4,1/E:(16,17)/CRV:2.3,4.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:30OO1O1O1O1NNN2NCCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6;s7;s2s7s10;s1s11;s6s8s9;s6;s8s15;s1s5;s17;s10;s10;s11;s11;s7;s13;s13;s15;s16;s18;s18;s18;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100510</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12N4O5)]</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="2.16007"
                        y3="0.20516"
                        z3="-0.43533"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.03314"
                        y3="-3.30763"
                        z3="-0.50611"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.42676"
                        y3="2.3780"
                        z3="1.11794"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.40517"
                        y3="0.37527"
                        z3="2.21893"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.87618"
                        y3="1.77941"
                        z3="-0.50435"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.9111"
                        y3="-0.80611"
                        z3="0.10511"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.9695"
                        y3="-1.88613"
                        z3="1.06465"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.04507"
                        y3="1.26135"
                        z3="-0.87417"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.75859"
                        y3="1.14167"
                        z3="1.21154"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48554"
                        y3="-1.95716"
                        z3="0.93771"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.33938"
                        y3="-2.01077"
                        z3="0.54377"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.10598"
                        y3="-2.46626"
                        z3="0.43896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.01947"
                        y3="-0.64307"
                        z3="0.4320"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.55356"
                        y3="0.55344"
                        z3="0.16916"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65201"
                        y3="-0.94218"
                        z3="-1.06129"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.73163"
                        y3="0.33866"
                        z3="-1.64317"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.71614"
                        y3="1.44338"
                        z3="-0.82538"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.7187"
                        y3="2.24376"
                        z3="-1.62624"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.46719"
                        y3="-1.65238"
                        z3="1.99264"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.21558"
                        y3="-2.76671"
                        z3="0.78822"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.27344"
                        y3="-2.50171"
                        z3="-0.44201"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.95521"
                        y3="-2.65474"
                        z3="1.20252"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.77228"
                        y3="-1.15247"
                        z3="1.75945"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.02514"
                        y3="-0.73802"
                        z3="-0.01447"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.12621"
                        y3="-0.14293"
                        z3="1.41351"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.03192"
                        y3="-1.90875"
                        z3="-1.38177"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.23976"
                        y3="0.63142"
                        z3="-2.55824"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.96301"
                        y3="2.68205"
                        z3="-0.94774"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.1815"
                        y3="1.60019"
                        z3="-2.34167"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.23766"
                        y3="3.05649"
                        z3="-2.15506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.12009999999987</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/C9H12N4O5/c1-7(14)18-5-3-10-8(15)6-12-4-2-11-9(12)13(16)17/h2,4,10H,3,5-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,11,15,13,10,17,12,14,7,8,6,9,5,2,3,4,1/E:(16,17)/CRV:2.3,4.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:30OO1O1O1O1NNN2NCCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6;s7;s2s7s10;s1s11;s6s8s9;s6;s8s15;s1s5;s17;s10;s10;s11;s11;s7;s13;s13;s15;s16;s18;s18;s18;/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-22613.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=000100510-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100510</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="30">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000182 0.000069 0.116329 0.021597</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.771245e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1405.0420137337</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="2.160073"
                                 y3="0.205159"
                                 z3="-0.435334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.03314"
                                 y3="-3.307625"
                                 z3="-0.506105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.426762"
                                 y3="2.377996"
                                 z3="1.11794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.405171"
                                 y3="0.37527"
                                 z3="2.218927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.87618"
                                 y3="1.779405"
                                 z3="-0.50435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.911101"
                                 y3="-0.80611"
                                 z3="0.10511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.969499"
                                 y3="-1.886134"
                                 z3="1.064653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.045068"
                                 y3="1.261352"
                                 z3="-0.874173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.758594"
                                 y3="1.141667"
                                 z3="1.211535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.485538"
                                 y3="-1.957162"
                                 z3="0.937708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.339377"
                                 y3="-2.010767"
                                 z3="0.543774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.105984"
                                 y3="-2.46626"
                                 z3="0.438955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.019475"
                                 y3="-0.643071"
                                 z3="0.432004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.553558"
                                 y3="0.553436"
                                 z3="0.16916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.652014"
                                 y3="-0.942184"
                                 z3="-1.061286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.731629"
                                 y3="0.338658"
                                 z3="-1.643168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.716141"
                                 y3="1.443381"
                                 z3="-0.825378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.718704"
                                 y3="2.243758"
                                 z3="-1.626242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.467189"
                                 y3="-1.652375"
                                 z3="1.992636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.215579"
                                 y3="-2.766713"
                                 z3="0.788221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.273441"
                                 y3="-2.501713"
                                 z3="-0.442012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.955213"
                                 y3="-2.654743"
                                 z3="1.202516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.772282"
                                 y3="-1.152472"
                                 z3="1.759452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.025141"
                                 y3="-0.738023"
                                 z3="-0.014465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.126214"
                                 y3="-0.142927"
                                 z3="1.413506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.031921"
                                 y3="-1.908746"
                                 z3="-1.381774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.23976"
                                 y3="0.631415"
                                 z3="-2.558244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.963008"
                                 y3="2.682054"
                                 z3="-0.947743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.181497"
                                 y3="1.600187"
                                 z3="-2.341666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.237663"
                                 y3="3.056489"
                                 z3="-2.155057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.12009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N4O5/c1-7(14)18-5-3-10-8(15)6-12-4-2-11-9(12)13(16)17/h2,4,10H,3,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,11,15,13,10,17,12,14,7,8,6,9,5,2,3,4,1/E:(16,17)/CRV:2.3,4.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:30OO1O1O1O1NNN2NCCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6;s7;s2s7s10;s1s11;s6s8s9;s6;s8s15;s1s5;s17;s10;s10;s11;s11;s7;s13;s13;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.141841 0.000000 3.718279 5.926107 0.000000 3.695202 4.596512 2.285509 0.000000 2.329815 6.415657 4.637396 5.264770 0.000000 4.229563 3.187146 3.656175 2.851615 6.367806 0.000000 2.835654 2.343758 4.487225 2.887216 4.934242 3.222581 0.000000 4.357905 5.005884 2.798986 3.611325 5.955361 2.291581 4.770045 0.000000 3.479632 4.824186 1.283504 1.314196 4.983182 2.519183 3.489335 2.453471 0.000000 4.455486 2.453122 4.466216 2.872099 6.692495 1.482985 2.459343 3.735615 3.194710 0.000000 2.429224 2.900504 5.219428 4.003980 4.222053 4.439616 1.470855 5.651610 4.470030 3.845521 0.000000 3.610523 1.267415 4.902115 3.366319 5.896874 2.475075 1.372847 4.402209 3.746988 1.552773 2.489629 0.000000 1.486722 4.159129 4.633994 3.994786 2.734793 4.944090 2.479486 5.566194 4.250502 4.719927 1.531541 3.618364 0.000000 3.778593 4.204218 2.344967 2.356285 5.607020 1.407233 3.622047 1.353245 1.436847 2.626480 4.676582 3.359587 4.734274 0.000000 4.986421 3.572399 4.552402 4.188530 7.094684 1.388506 4.304186 2.293243 3.618451 2.527217 5.350894 3.325026 5.872408 2.226540 0.000000 5.040380 4.676552 4.134613 4.508827 6.858265 2.245047 5.097092 1.383504 3.561884 3.672118 6.001468 4.369990 6.192360 2.172214 1.409071 0.000000 1.412282 5.498412 3.811539 4.489014 1.249665 5.228517 4.208164 4.764937 4.039038 5.685620 3.734658 4.984799 2.454853 4.473415 5.879087 5.618487 0.000000 2.401865 5.928028 3.485912 4.773617 2.475675 5.047253 4.985803 3.961907 3.924868 5.872711 4.816138 5.456995 3.776528 4.097360 5.438067 4.840987 1.508929 0.000000 4.743680 3.322658 4.253407 2.300094 6.823756 2.115650 2.617870 4.128237 2.986452 1.098228 4.088715 2.220183 4.856379 2.863237 3.351809 4.333831 5.918206 6.198874 0.000000 5.429129 2.594399 5.456795 3.898276 7.710218 2.098407 3.316106 4.360956 4.192545 1.100309 4.623725 2.159317 5.660613 3.441642 2.634399 3.977598 6.682100 6.812711 1.803456 0.000000 2.709253 2.444160 5.791037 4.746851 4.571721 4.548055 2.085484 5.744296 5.020127 4.041050 1.103245 2.537523 2.185182 4.934915 5.203435 5.878878 3.988323 4.922360 4.543259 4.662081 0.000000 3.390257 3.503697 6.064105 4.637483 4.839756 5.320033 2.133735 6.682159 5.310854 4.503000 1.108107 3.160614 2.155143 5.629321 6.284795 7.028409 4.578660 5.790176 4.602898 5.188571 1.786814 0.000000 2.930224 3.228953 3.783312 1.982803 4.832689 3.171334 1.029515 4.549724 2.811915 2.533879 2.161095 2.059394 2.659226 3.293734 4.441462 5.106729 4.147094 4.888048 2.306406 3.532192 2.986699 2.707801 0.000000 2.131948 4.828479 5.550798 5.084794 2.568973 5.937837 3.437965 6.448568 5.283979 5.723680 2.184790 4.500954 1.104407 5.729177 6.761798 7.033197 2.670128 4.099816 5.918630 6.611087 2.522271 2.509901 3.728222 0.000000 2.114900 4.866389 4.366469 3.658949 2.817087 5.246547 2.794976 5.826460 4.096670 4.978563 2.205532 4.098137 1.106745 4.892196 6.336507 6.624915 2.774371 4.113079 4.869618 5.984145 3.119942 2.526456 2.584542 1.789221 0.000000 5.685169 3.422915 5.604604 5.008153 7.879987 2.163993 4.690083 3.358729 4.604160 2.788125 5.706924 3.490986 6.442912 3.263938 1.086869 2.282395 6.677316 6.314388 3.728372 2.472125 5.420482 6.563600 4.991113 7.283011 6.989588 0.000000 5.817786 5.478113 4.947508 5.560743 7.494862 3.305339 6.097647 2.158751 4.541781 4.690384 6.908720 5.329104 7.052937 3.207505 2.250009 1.086861 6.255787 5.296663 5.391495 4.878017 6.685081 7.957376 6.158022 7.818245 7.543211 2.807080 0.000000 2.798310 6.087989 2.508178 4.149815 3.081873 4.640721 4.991805 3.327511 3.162149 5.574283 5.112884 5.437905 4.145988 3.480171 5.120193 4.430064 2.150060 1.106138 5.773990 6.542633 5.370702 6.088834 4.697752 4.684506 4.270301 6.101089 4.945917 0.000000 2.556915 5.378777 3.893630 4.981661 3.266369 4.619647 4.878769 3.560768 4.074240 5.524681 4.765022 5.091704 4.012931 3.857520 4.774812 4.170361 2.163065 1.102092 6.031656 6.356582 4.650442 5.814785 4.956184 4.355388 4.574023 5.566587 4.531329 1.777975 0.000000 3.330698 6.955396 4.274579 5.771069 2.653397 6.102481 6.033597 4.817153 4.896738 6.968796 5.742048 6.536233 4.581578 5.103001 6.410512 5.687047 2.144552 1.099771 7.287159 7.899616 5.816306 6.663809 5.931785 4.709090 4.874467 7.281486 6.003808 1.795147 1.808625 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12N4O5</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="-1.949991"
                                 y3="0.227938"
                                 z3="-0.483022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.277486"
                                 y3="2.714573"
                                 z3="-1.227925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.174778"
                                 y3="-2.281585"
                                 z3="1.608988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.505301"
                                 y3="-0.194655"
                                 z3="2.245984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.091392"
                                 y3="-0.666491"
                                 z3="-0.277027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.242744"
                                 y3="-0.068767"
                                 z3="-0.011703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.083554"
                                 y3="2.083395"
                                 z3="0.572737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.651472"
                                 y3="-2.225629"
                                 z3="-0.511389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.550215"
                                 y3="-1.235283"
                                 z3="1.444618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.250905"
                                 y3="1.310699"
                                 z3="0.532586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.352395"
                                 y3="2.536062"
                                 z3="-0.017644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.100828"
                                 y3="2.124459"
                                 z3="-0.120272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.44991"
                                 y3="1.480078"
                                 z3="0.143531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.458238"
                                 y3="-1.18528"
                                 z3="0.332178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.945979"
                                 y3="-0.443262"
                                 z3="-1.148876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.577345"
                                 y3="-1.772951"
                                 z3="-1.434388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.89739"
                                 y3="-0.810901"
                                 z3="-0.616389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.249156"
                                 y3="-2.050119"
                                 z3="-1.182957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.169474"
                                 y3="1.267447"
                                 z3="1.626937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.201898"
                                 y3="1.780538"
                                 z3="0.240109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.16213"
                                 y3="2.749677"
                                 z3="-1.083156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.697386"
                                 y3="3.474657"
                                 z3="0.459766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.115997"
                                 y3="1.496442"
                                 z3="1.41792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.382486"
                                 y3="1.801561"
                                 z3="-0.353124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.681847"
                                 y3="1.270545"
                                 z3="1.20522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.612729"
                                 y3="0.248932"
                                 z3="-1.656415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.927981"
                                 y3="-2.4095"
                                 z3="-2.242551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.657795"
                                 y3="-2.553694"
                                 z3="-0.395401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.55457"
                                 y3="-1.79277"
                                 z3="-1.999002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.025692"
                                 y3="-2.740799"
                                 z3="-1.542747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.12009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N4O5/c1-7(14)18-5-3-10-8(15)6-12-4-2-11-9(12)13(16)17/h2,4,10H,3,5-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,11,15,13,10,17,12,14,7,8,6,9,5,2,3,4,1/E:(16,17)/CRV:2.3,4.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1,17.1/rA:30OO1O1O1O1NNN2NCCC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6;s7;s2s7s10;s1s11;s6s8s9;s6;s8s15;s1s5;s17;s10;s10;s11;s11;s7;s13;s13;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5117838 0.3705944 0.2812189</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= 8778 NPrTT= 45564 LenC2= 8058 LenP2D= 26486.</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= 204 RedAO= T EigKep= 3.09D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30.</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">-943.545131899473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.322021597769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.223110301704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-941.041959253137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.280062344632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.277036024375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.235076771238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.792297854983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515261830608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.688590601672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103707253311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-943.943491336765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254900735093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.057840932524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114349595759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.061981441237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004140508713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064366080500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002384639263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064664148898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298068398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064684573873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020424975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064697040905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012467032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064781299197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084258292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064770223866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011075331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064781904505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011680639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064782235627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064782466630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064782498684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064782504876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064782505202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064782505212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.064782505227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-944.064782505</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.400570942328e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.019241142501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.730077252030e+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=223078207.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146242 IEndB=      146242 NGot=   939524096 MDV=   720753350</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753350 LenY=   720711293</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=  20910 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523588 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=222940965.</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= 20910 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.87D-15 1.08D-09 XBig12= 4.28D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 3.62D+02 4.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 1.09D+00 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 1.02D-03 2.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 1.86D-07 2.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 1.10D-11 2.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 1.87D-15 2.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 451 with 93 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 145.73 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">152.029 7.643 159.816 -32.364 5.822 125.341</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">299.554 59.534 346.715 -120.551 1.190 304.492</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">PT2126.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T16:18:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.82041 -18.81623 -18.81082 -18.76397 -18.75813 -14.23529 -14.12025 -14.04677 -14.04066 -10.03647 -10.03314 -10.02584 -9.98415 -9.98405 -9.97150 -9.96468 -9.95667 -9.90233 -1.12884 -1.01045 -0.99600 -0.97074 -0.96875 -0.93438 -0.87201 -0.86555 -0.77660 -0.73636 -0.71106 -0.67744 -0.66655 -0.60601 -0.59589 -0.56106 -0.54935 -0.52539 -0.51927 -0.50402 -0.48174 -0.47646 -0.46801 -0.45752 -0.44424 -0.43856 -0.43433 -0.42510 -0.41313 -0.40835 -0.40446 -0.39385 -0.37875 -0.37116 -0.36005 -0.35636 -0.34420 -0.32412 -0.31243 -0.29883 -0.28581 -0.27878 -0.26712 -0.26402 -0.25890 -0.25327 -0.23879 -0.23024 -0.22764</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.15831 -0.06339 -0.04748 -0.04050 -0.01957 0.03592 0.03772 0.05934 0.06845 0.07342 0.08037 0.09274 0.09783 0.10010 0.11022 0.11350 0.12205 0.13463 0.13590 0.14309 0.15256 0.15967 0.16231 0.16672 0.17345 0.17620 0.19093 0.19810 0.20091 0.20717 0.22314 0.22723 0.23481 0.24827 0.25750 0.26914 0.27187 0.27667 0.27867 0.28368 0.29287 0.30520 0.31528 0.31863 0.32540 0.33101 0.35009 0.35857 0.36737 0.37626 0.37889 0.39894 0.41066 0.41917 0.43322 0.44901 0.45917 0.46594 0.46993 0.48292 0.50248 0.50547 0.53024 0.53875 0.54723 0.56023 0.58062 0.60033 0.61824 0.61967 0.63823 0.64211 0.66494 0.67800 0.69874 0.70915 0.71791 0.73697 0.74338 0.76070 0.77288 0.78778 0.81666 0.82103 0.84571 0.85269 0.85527 0.87055 0.87886 0.88508 0.91520 0.93060 0.93716 0.94672 0.96756 0.97832 1.01653 1.03998 1.07870 1.08812 1.10024 1.10522 1.11565 1.12952 1.16070 1.20172 1.22271 1.24914 1.26930 1.30954 1.32874 1.40317 1.41296 1.50315 1.57314 1.62764 1.64637 1.70082 1.73376 22.32945 22.36664 22.38305 22.42275 22.47684 22.54944 22.58419 22.58661 22.62098 31.30203 31.40453 31.45663 31.50615 41.44052 41.49037 41.51605 41.52109 41.54006</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.275798 -0.250962 -0.170092 -0.274895 -0.245432 -0.116728 -0.341913 -0.040786 0.089882 -0.559462 -0.368879 0.260966 -0.274833 0.235738 -0.124916 -0.287528 0.312003 -0.761764 0.287050 0.252910 0.263358 0.228809 0.352113 0.248649 0.235880 0.284281 0.270466 0.284662 0.242613 0.244608</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O N N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.275798 -0.250962 -0.170092 -0.274895 -0.245432 -0.116728 0.010200 -0.040786 0.089882 -0.019502 0.123288 0.260966 0.209696 0.235738 0.159365 -0.017063 0.312003 0.010118</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">1.55996047e+00 9.53609535e-01 -2.95576057e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.52029395e+02 7.64305453e+00 1.59815808e+02 -3.23638502e+01 5.82150680e+00 1.25340974e+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">-7.9987 -0.0005 0.0005 0.0007 4.1847 6.0465 18.8611 32.5568 35.7417</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12N4O5)]</scalar>
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                         units="nonsi:debye">-1.1445956 -1.4558359 -0.0256089</array>
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