<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146695</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">#popt=(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="-2.2594"
                        y3="1.8819"
                        z3="-0.0008"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.8938"
                        y3="-0.6143"
                        z3="-0.0018"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.4513"
                        y3="-2.2746"
                        z3="0.0003"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.5159"
                        y3="-2.1187"
                        z3="0.0002"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.0457"
                        y3="-0.1105"
                        z3="0.0007"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.4315"
                        y3="-0.1048"
                        z3="-0.0003"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.7174"
                        y3="-1.0490"
                        z3="-0.0007"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.3959"
                        y3="-1.5965"
                        z3="0.0006"/>
                  <atom elementType="C" id="a9" x3="0.2738" y3="0.3430" z3="0.0012"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3265"
                        y3="-0.5721"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6454"
                        y3="-0.1179"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5399"
                        y3="1.7123"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9114"
                        y3="1.2515"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8587"
                        y3="2.1666"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2372"
                        y3="0.6488"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7326"
                        y3="0.5542"
                        z3="-0.0017"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.0961"
                        y3="-1.6354"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.2122"
                        y3="2.4874"
                        z3="0.0016"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.1376"
                        y3="-1.1217"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9258"
                        y3="1.6423"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.0670"
                        y3="3.2327"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.2839"
                        y3="0.2548"
                        z3="-0.8983"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.6312"
                        y3="1.6425"
                        z3="-0.0023"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.2852"
                        y3="0.2558"
                        z3="0.8944"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C 8 H 8 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</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/C8H8N4O4/c1-11(10-14)8(13)9-6-3-2-4-7(5-6)12(15)16/h2-5,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,13,10,9,11,15,5,8,6,7,1,4,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s7s10;s9;s11;s12s13;s1s5s6;s6;s10;s12;s5;s13;s14;s16;s16;s16;/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-13046.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=000146695.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146695</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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="24">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 5 5 6 6 6 7 9 9 10 10 11 12 12 13 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">15 7 7 8 9 15 19 8 15 16 11 10 12 11 17 13 14 18 14 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2333 1.2541 1.2542 1.2358 1.3953 1.4129 1.0154 1.4921 1.4122 1.4585 1.4199 1.3948 1.3949 1.3949 1.088 1.395 1.3949 1.08 1.3948 1.0871 1.0863 1.0943 1.093 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 9 15 8 8 15 2 2 3 4 5 5 10 9 9 11 7 7 10 9 9 14 11 11 14 12 12 13 1 1 5 6 6 6 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">15 19 19 15 16 16 3 11 11 6 10 12 12 11 17 17 10 13 13 14 18 18 14 20 20 13 21 21 5 6 6 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">128.5247 114.1603 117.315 120.8847 118.2291 120.8862 122.53 118.7435 118.7265 113.6301 120.0326 119.9648 120.0027 119.9974 118.774 121.2286 120.021 119.9838 119.9951 120.0052 124.8654 115.1294 120.0075 122.0619 117.9307 119.9922 120.0633 119.9446 123.5393 121.2204 115.2403 109.0624 111.5389 109.0569 108.585 109.9953 108.5915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">15 15 19 19 9 9 19 19 15 16 8 8 16 16 8 8 8 15 15 15 2 2 3 3 5 5 12 12 5 5 10 10 9 9 17 17 7 7 10 10 9 9 18 18 11 11 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 9 9 9 15 15 15 15 8 8 15 15 15 15 16 16 16 16 16 16 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">10 12 10 12 1 6 1 6 4 4 1 5 1 5 22 23 24 22 23 24 10 13 10 13 11 17 11 17 14 18 14 18 7 13 7 13 14 20 14 20 13 21 13 21 12 21 12 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-179.9445 0.0034 0.0448 179.9926 0.0294 -179.9964 -179.9596 0.0146 -179.9995 -0.0085 179.9967 0.0219 0.006 -179.9688 -60.0701 -179.9976 60.0705 119.9209 -0.0066 -119.9385 179.9653 -0.0022 -0.0693 179.9632 179.9526 -0.0409 0.0047 -179.9887 -179.9478 0.0613 0.0 -179.9909 -179.9818 -0.0142 0.0115 179.979 179.9865 -0.0257 0.019 -179.9932 0.0047 179.9987 179.9965 -0.0096 -0.0142 179.9918 179.9975 0.0035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">119</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 33256 LenC2= 5501 LenP2D= 18555.</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= 176 RedAO= T EigKep= 5.14D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 11 out of a maximum of 119</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="66">0.00917 0.01000 0.01428 0.01519 0.01522 0.01528 0.01641 0.01755 0.01943 0.02033 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.04079 0.07565 0.07758 0.09729 0.13608 0.14465 0.16000 0.16001 0.16003 0.16039 0.16077 0.16094 0.17189 0.21413 0.22299 0.22889 0.23589 0.24590 0.24974 0.25000 0.25003 0.25010 0.25212 0.26684 0.34319 0.34324 0.34467 0.35050 0.35147 0.35222 0.35707 0.36696 0.37377 0.40549 0.41578 0.42358 0.43045 0.43958 0.45103 0.46269 0.46450 0.46467 0.46516 0.48705 0.55515 0.72836 0.81722 0.84118 0.87908</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.04671438D-06.</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">0.00214575 0.00000245 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000170 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="109">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="109">2.37884 2.43669 2.43984 2.40984 2.68086 2.61028 1.94561 2.64156 2.75089 2.78206 2.81102 2.67747 2.68979 2.65901 2.06853 2.66640 2.66664 2.06263 2.66434 2.06407 2.06836 2.08521 2.07557 2.08521 2.22225 2.06350 1.99744 2.04014 2.12983 2.11321 2.16686 2.05783 2.05850 1.99396 2.04091 2.15088 2.09140 2.07232 2.13327 2.07759 2.06276 2.07857 2.14185 2.08772 2.08484 2.11063 2.05249 2.09223 2.13846 2.12059 2.07618 2.08641 2.22390 2.09542 1.96386 1.91779 1.87944 1.91775 1.93035 1.88837 1.93037 -3.14156 0.00003 0.00003 -3.14157 0.00009 3.14146 -3.14150 -0.00013 -3.14116 0.00037 3.14141 0.00002 -0.00012 -3.14151 -1.03798 3.14153 1.03786 2.10354 -0.00013 -2.10380 3.14142 -0.00015 0.00005 -3.14151 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14158 -0.00002 0.00001 3.14158 3.14159 -0.00002 0.00003 -3.14159 0.00001 -3.14159 -3.14159 0.00001 -0.00002 3.14157 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="109">-0.00030 0.00034 0.00038 0.00032 -0.00008 0.00023 -0.00004 0.00088 0.00002 -0.00018 -0.00014 -0.00012 -0.00001 -0.00015 0.00008 -0.00007 -0.00004 -0.00001 -0.00018 0.00005 0.00002 -0.00001 0.00021 -0.00001 0.00013 -0.00012 -0.00001 -0.00008 0.00000 0.00008 -0.00014 -0.00001 0.00015 0.00139 -0.00034 0.00036 -0.00002 0.00007 -0.00003 -0.00004 -0.00005 0.00007 -0.00002 -0.00010 0.00002 0.00008 -0.00004 0.00005 -0.00001 0.00011 -0.00002 -0.00009 0.00042 -0.00011 -0.00030 -0.00002 -0.00018 -0.00002 0.00011 0.00001 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="109">0.00064 0.00058 0.00059 -0.00033 0.00025 -0.00004 -0.00014 0.00096 -0.00093 -0.00045 0.00054 0.00015 0.00023 -0.00022 -0.00001 0.00003 -0.00016 -0.00006 -0.00022 -0.00005 0.00008 0.00001 0.00006 0.00001 0.00036 -0.00019 -0.00017 -0.00065 0.00000 0.00066 -0.00012 0.00008 0.00004 0.00215 -0.00067 0.00083 -0.00016 -0.00026 0.00063 -0.00038 -0.00037 -0.00023 0.00060 0.00003 -0.00096 0.00093 -0.00053 -0.00026 0.00078 0.00031 -0.00027 -0.00005 0.00024 -0.00008 -0.00016 0.00005 -0.00021 0.00005 0.00021 -0.00030 0.00021 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00001 0.00006 -0.00013 -0.00012 0.00005 -0.00002 0.00003 -0.00003 0.00015 0.00000 -0.00016 0.00017 0.00001 -0.00014 -0.00024 -0.00024 0.00022 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="109">-0.00090 -0.00017 -0.00012 0.00004 -0.00062 0.00060 0.00008 0.00210 0.00053 -0.00003 -0.00095 -0.00038 -0.00034 -0.00009 0.00022 -0.00015 0.00006 0.00009 -0.00014 0.00020 -0.00003 -0.00002 0.00054 -0.00003 -0.00023 -0.00020 0.00043 0.00045 -0.00034 -0.00011 -0.00049 -0.00013 0.00062 0.00039 -0.00037 0.00020 0.00016 0.00052 -0.00077 0.00025 0.00028 0.00049 -0.00076 -0.00043 0.00099 -0.00056 0.00038 0.00053 -0.00091 0.00013 0.00023 -0.00036 0.00077 -0.00043 -0.00034 -0.00014 -0.00052 -0.00011 0.00022 0.00031 0.00022 -0.00003 -0.00001 -0.00002 0.00000 -0.00020 0.00023 -0.00022 0.00022 -0.00063 -0.00058 0.00026 -0.00014 0.00021 -0.00019 -0.00014 -0.00001 0.00009 -0.00009 0.00004 0.00015 0.00028 0.00026 -0.00023 -0.00024 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="109">-0.00026 0.00040 0.00047 -0.00029 -0.00036 0.00055 -0.00006 0.00306 -0.00040 -0.00048 -0.00041 -0.00022 -0.00010 -0.00031 0.00021 -0.00012 -0.00009 0.00003 -0.00036 0.00014 0.00005 -0.00001 0.00060 -0.00001 0.00013 -0.00039 0.00026 -0.00021 -0.00034 0.00055 -0.00061 -0.00004 0.00065 0.00253 -0.00104 0.00103 0.00001 0.00026 -0.00013 -0.00013 -0.00009 0.00026 -0.00017 -0.00040 0.00003 0.00037 -0.00015 0.00027 -0.00013 0.00044 -0.00003 -0.00041 0.00101 -0.00051 -0.00050 -0.00009 -0.00072 -0.00005 0.00043 0.00001 0.00043 -0.00002 -0.00001 -0.00002 0.00000 -0.00023 0.00028 -0.00023 0.00028 -0.00077 -0.00070 0.00031 -0.00016 0.00024 -0.00023 0.00001 -0.00002 -0.00006 0.00008 0.00005 0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="109">2.37859 2.43709 2.44031 2.40955 2.68050 2.61083 1.94555 2.64462 2.75049 2.78157 2.81061 2.67725 2.68969 2.65870 2.06874 2.66628 2.66655 2.06266 2.66398 2.06421 2.06842 2.08520 2.07617 2.08520 2.22237 2.06311 1.99771 2.03993 2.12949 2.11376 2.16625 2.05778 2.05916 1.99649 2.03987 2.15191 2.09141 2.07259 2.13314 2.07746 2.06267 2.07883 2.14169 2.08731 2.08486 2.11101 2.05235 2.09250 2.13833 2.12103 2.07615 2.08600 2.22492 2.09491 1.96336 1.91770 1.87872 1.91770 1.93078 1.88838 1.93079 -3.14158 0.00002 0.00002 -3.14157 -0.00014 -3.14144 3.14145 0.00015 3.14126 -0.00033 -3.14147 -0.00014 0.00012 3.14145 -1.03797 3.14151 1.03779 2.10362 -0.00008 -2.10380 3.14146 -0.00013 0.00005 -3.14155 -3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000</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">0.001389 0.000195 0.008660 0.002146</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">-4.632038e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 5 5 6 6 6 7 9 9 10 10 11 12 12 13 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">15 7 7 8 9 15 19 8 15 16 11 10 12 11 17 13 14 18 14 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2588 1.2894 1.2911 1.2752 1.4187 1.3813 1.0296 1.3979 1.4557 1.4722 1.4875 1.4169 1.4234 1.4071 1.0946 1.411 1.4111 1.0915 1.4099 1.0923 1.0945 1.1034 1.0983 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0009|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 9 15 8 8 15 2 2 3 4 5 5 10 9 9 11 7 7 10 9 9 14 11 11 14 12 12 13 1 1 5 6 6 6 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">15 19 19 15 16 16 3 11 11 6 10 12 12 11 17 17 10 13 13 14 18 18 14 20 20 13 21 21 5 6 6 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">127.3254 118.2296 114.445 116.8913 122.0304 121.0783 124.1517 117.9048 117.9436 114.2453 116.9353 123.2363 119.8284 118.7353 122.2276 119.0372 118.1876 119.0933 122.7191 119.6173 119.4524 120.9303 117.5991 119.8761 122.5247 121.5008 118.9566 119.5426 127.4203 120.0586 112.521 109.8812 107.6841 109.879 110.601 108.1955 110.6019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0014|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">15 15 19 19 9 9 19 19 15 16 8 8 16 16 8 8 8 15 15 15 2 2 3 3 5 5 12 12 5 5 10 10 9 9 17 17 7 7 10 10 9 9 18 18 11 11 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 9 9 9 15 15 15 15 8 8 15 15 15 15 16 16 16 16 16 16 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">10 12 10 12 1 6 1 6 4 4 1 5 1 5 22 23 24 22 23 24 10 13 10 13 11 17 11 17 14 18 14 18 7 13 7 13 14 20 14 20 13 21 13 21 12 21 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-179.9979 0.0015 0.002 -179.9986 0.0051 -180.0073 180.0052 -0.0072 180.0248 0.0212 -180.0103 0.0011 -0.0067 180.0047 -59.4721 179.9963 59.4649 120.5241 -0.0075 -120.5389 179.9899 -0.0087 0.0031 -179.9954 -180.0004 -0.0007 0.0002 179.9999 -179.9993 0.0007 0.0001 180.0001 180.0005 -0.0011 0.0008 -180.0007 -180.0 -0.0012 0.0015 -179.9996 0.0004 180.0003 -179.9996 0.0003 -0.0012 179.9989 180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.2594"
                                 y3="1.8819"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.8938"
                                 y3="-0.6143"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.4513"
                                 y3="-2.2746"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.5159"
                                 y3="-2.1187"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.0457"
                                 y3="-0.1105"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.4315"
                                 y3="-0.1048"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.7174"
                                 y3="-1.0490"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.3959"
                                 y3="-1.5965"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.2738" y3="0.3430" z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.3265"
                                 y3="-0.5721"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6454"
                                 y3="-0.1179"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5399"
                                 y3="1.7123"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9114"
                                 y3="1.2515"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.8587"
                                 y3="2.1666"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.2372"
                                 y3="0.6488"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7326"
                                 y3="0.5542"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.0961"
                                 y3="-1.6354"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.2122"
                                 y3="2.4874"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.1376"
                                 y3="-1.1217"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.9258"
                                 y3="1.6423"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.0670"
                                 y3="3.2327"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.2839"
                                 y3="0.2548"
                                 z3="-0.8983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.6312"
                                 y3="1.6425"
                                 z3="-0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.2852"
                                 y3="0.2558"
                                 z3="0.8944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-3-2-4-7(5-6)12(15)16/h2-5,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,13,10,9,11,15,5,8,6,7,1,4,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s7s10;s9;s11;s12s13;s1s5s6;s6;s10;s12;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2021645 0.2297588 0.1931317</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-14.16477 -14.10023 -14.07158 -10.07641 -9.98851 -9.98015 -9.95527 -9.94469 -9.93488 -9.93324 -9.92845 -1.14913 -1.11904 -1.02491 -0.97923 -0.91440 -0.89592 -0.83121 -0.76277 -0.72712 -0.69845 -0.66820 -0.65870 -0.59765 -0.59062 -0.53369 -0.52269 -0.50929 -0.49508 -0.48859 -0.47605 -0.46677 -0.46490 -0.45568 -0.42908 -0.42444 -0.41919 -0.40728 -0.40630 -0.39544 -0.38358 -0.37329 -0.35536 -0.35062 -0.31404 -0.27623 -0.27380 -0.26798 -0.26704 -0.26377 -0.23888 -0.23707 -0.22944</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.15174 -0.13699 -0.06874 -0.04863 -0.01131 0.01945 0.05000 0.05546 0.07789 0.08803 0.09051 0.11000 0.12096 0.12766 0.13945 0.14897 0.15545 0.15968 0.17393 0.18038 0.19638 0.19751 0.20564 0.21905 0.23361 0.24002 0.25330 0.25806 0.26733 0.27717 0.28649 0.30048 0.30073 0.30692 0.31445 0.32181 0.33404 0.34954 0.35340 0.36795 0.36840 0.37481 0.38827 0.39081 0.40414 0.41262 0.43426 0.44072 0.45376 0.45508 0.47850 0.49656 0.50872 0.51038 0.54122 0.55357 0.55561 0.57895 0.59022 0.59411 0.60110 0.61920 0.62968 0.63688 0.65213 0.66776 0.67729 0.69327 0.69956 0.72989 0.76177 0.76694 0.78850 0.80211 0.81869 0.85060 0.86767 0.87579 0.89384 0.92288 0.92976 0.96446 0.98200 1.00770 1.03136 1.05441 1.06466 1.07481 1.13227 1.15964 1.17443 1.19032 1.28171 1.33055 1.35215 1.36946 1.40922 1.47064 1.56076 1.63199 1.67064 1.78296 22.23607 22.35726 22.52692 22.53811 22.54110 22.62800 22.67204 22.76573 31.25413 31.34542 31.42517 31.48611 41.44417 41.46140 41.51029 41.57809</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 z3="-0.894698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.660638"
                                 y3="1.57186"
                                 z3="-0.000547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.345795"
                                 y3="0.15442"
                                 z3="0.892928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-3-2-4-7(5-6)12(15)16/h2-5,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,13,10,9,11,15,5,8,6,7,1,4,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s7s10;s9;s11;s12s13;s1s5s6;s6;s10;s12;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 7.743061 0.000000 7.147453 2.280089 0.000000 4.596230 9.368988 7.680119 0.000000 2.367672 6.041025 4.999872 3.891898 0.000000 2.353609 8.382597 7.146993 2.245938 2.359540 0.000000 6.782848 1.289439 1.291108 8.099355 4.899925 7.207374 0.000000 3.584434 8.210436 6.652327 1.275232 2.617192 1.397856 6.959046 0.000000 3.009165 4.810091 4.175525 5.281717 1.418651 3.734907 3.782790 4.007779 0.000000 4.401890 3.640972 2.758996 5.855445 2.416834 4.742885 2.483953 4.640077 1.416859 0.000000 5.375175 2.381329 2.383203 7.262054 3.705172 6.063075 1.487529 6.041419 2.429883 1.407089 0.000000 2.928724 5.029067 5.019122 6.340734 2.500413 4.467885 4.288815 5.077998 1.423374 2.457586 2.801327 0.000000 5.368391 2.778638 3.654375 8.086895 4.268903 6.569399 2.498955 6.822106 2.851473 2.473282 1.410999 2.461351 0.000000 4.288120 4.186879 4.795864 7.659906 3.771527 5.864032 3.777439 6.386852 2.450009 2.825509 2.412893 1.411125 1.409909 0.000000 1.258830 7.304126 6.376834 3.565507 1.381303 1.455708 6.215414 2.431836 2.509367 3.738379 4.931085 3.037730 5.253210 4.444645 0.000000 2.851355 9.777586 8.612586 2.703680 3.737540 1.472201 8.630460 2.510836 5.034888 6.151527 7.427697 5.529143 7.802184 6.939438 2.549320 0.000000 4.941297 3.945816 2.392909 5.439780 2.664850 4.754113 2.664672 4.328870 2.204506 1.094621 2.161777 3.464890 3.448644 3.919467 4.044833 6.219991 0.000000 2.209595 6.099357 6.084848 6.282986 2.747783 4.195548 5.380269 5.077869 2.178344 3.442651 3.892806 1.091498 3.451180 2.183116 2.748929 5.016532 4.367906 0.000000 3.220070 6.162691 4.759598 3.297265 1.029573 2.399767 4.929555 2.067908 2.110531 2.572221 3.974061 3.407871 4.814183 4.560265 2.035939 3.871762 2.371711 3.766104 0.000000 6.390559 2.441624 3.982649 9.164330 5.360195 7.660392 2.701497 7.903249 3.943370 3.451894 2.172406 3.462570 1.092258 2.199286 6.334211 8.881507 4.329794 4.370779 5.880857 0.000000 4.711627 4.853803 5.771326 8.502493 4.658933 6.570687 4.664198 7.241917 3.436821 3.919995 3.410109 2.164445 2.169711 1.094531 5.118302 7.503202 5.013997 2.502155 5.524905 2.537050 0.000000 3.610630 10.338053 9.089295 2.699862 4.356390 2.118929 9.172094 2.816719 5.671336 6.721296 8.017748 6.217474 8.442597 7.616582 3.271034 1.103447 6.714809 5.730727 4.378048 9.520975 8.192712 0.000000 2.344840 9.848170 8.919339 3.771056 3.923221 2.087130 8.778577 3.386433 5.038383 6.303455 7.468240 5.244228 7.642597 6.624528 2.565126 1.098344 6.555760 4.547323 4.321289 8.690553 7.045287 1.810203 0.000000 3.610831 10.338273 9.089422 2.700025 4.356457 2.118902 9.172251 2.816638 5.671477 6.721424 8.017919 6.217676 8.442817 7.616815 3.271098 1.103448 6.714886 5.730937 4.378035 9.521212 8.192970 1.787626 1.810213 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1357812 0.2323918 0.1931562</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= 169 169 169 169 170 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 33256 LenC2= 5497 LenP2D= 18485.</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= 176 RedAO= T EigKep= 5.93D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 168 168 168 169 169 MxSgAt= 24 MxSgA2= 24.</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">-827.924021929640</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.128838574456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.795183355184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.577153312394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.448314737938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.666074453509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.911078858886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.321232014141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.655157560632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.204223832941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.117008181200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.366740925155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162517092214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.406288707887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039547782732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.408283761302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001995053416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411524532089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003240770786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411809145709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284613621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411821237301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012091591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411867572591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046335290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411865343705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002228886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411867894080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002550375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411867997986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411868075525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411868089019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411868090280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411868090780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411868090821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.411868090818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-828.411868091</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">8.257395772822e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.003918481585e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.316886611539e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   402653184 MDV=   281225871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225871 LenY=   281194454</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.71255064e+00 1.17063180e+00 1.88908685e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007219341 0.038657211 0.000000594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045701333 0.022063441 -0.000075149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016349240 -0.050086147 0.000010938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025338808 -0.009451679 -0.000013404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023344848 -0.013237441 0.000041490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010498539 -0.022790421 0.000002734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000932736 -0.000279101 0.000081905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035825251 0.027334363 0.000010671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012535907 0.014495620 -0.000079199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006625638 -0.018289063 0.000023193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023878568 0.020820063 -0.000039908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009641911 0.029952498 0.000043074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018408143 0.016747487 0.000012723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002287547 -0.004468180 0.000002530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031789137 -0.032657155 -0.000016374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002673796 0.002381521 -0.000009259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004241410 -0.006046184 -0.000002179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012174177 -0.003330818 -0.000010374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009055497 -0.008904160 0.000008848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006251027 -0.005038495 -0.000008515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000809312 0.004922599 0.000001012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006227454 -0.002928390 -0.003209529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006283290 0.003049738 0.000008659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006249284 -0.002917309 0.003215519</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050086147</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015417028</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431598177185</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431774568533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176391349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431594364307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000180204226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785331409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190967102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431798827054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013495645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431794177749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004649305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431791370514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002807235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431794385683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003015169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431794453629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431794502369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431794520344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431794520846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431794521020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431794521038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431794521034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-828.431794521</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.249163269734e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.986576867190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.308693886736e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   402653184 MDV=   281225871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225871 LenY=   281194454</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.825049 -18.809318 -18.809019 -18.788532 -14.219904 -14.154019 -14.112394 -14.080211 -10.080275 -9.998600 -9.988676 -9.960114 -9.951867 -9.945123 -9.944629 -9.941838 -1.118896 -1.090333 -1.015083 -0.963669 -0.922814 -0.898682 -0.825229 -0.752583 -0.730214 -0.713958 -0.661896 -0.656133 -0.597704 -0.590053 -0.540065 -0.523531 -0.505565 -0.484592 -0.477951 -0.476649 -0.468617 -0.463409 -0.457793 -0.432389 -0.421925 -0.418635 -0.410077 -0.396359 -0.389859 -0.374242 -0.370084 -0.365808 -0.353434 -0.314581 -0.279230 -0.277652 -0.269281 -0.268800 -0.265031 -0.247151 -0.236166 -0.228972 -0.146895 -0.145051 -0.078582 -0.061384 -0.021361 0.034994 0.048005 0.056139 0.072222 0.076433 0.089614 0.097975 0.108675 0.118235 0.125484 0.140466 0.143448 0.145402 0.157441 0.174885 0.180819 0.186050 0.196338 0.203572 0.212463 0.238386 0.238650 0.245695 0.253614 0.271246 0.275370 0.288114 0.293146 0.299115 0.306168 0.312129 0.331504 0.332249 0.341324 0.360386 0.364011 0.366953 0.376296 0.385782 0.386770 0.420106 0.430841 0.440671 0.448010 0.449195 0.463626 0.485134 0.503297 0.512189 0.527558 0.547836 0.554311 0.570036 0.578773 0.582896 0.591030 0.609628 0.618961 0.625722 0.650611 0.664036 0.668470 0.679097 0.711029 0.723643 0.756047 0.772578 0.786262 0.795990 0.816090 0.849716 0.862953 0.868262 0.885869 0.922098 0.935222 0.965918 0.981502 1.009476 1.025950 1.039096 1.059204 1.075412 1.141647 1.143348 1.178728 1.188330 1.279580 1.323335 1.341610 1.359210 1.401709 1.450183 1.540293 1.652202 1.667279 1.740280 22.231383 22.349357 22.516482 22.522050 22.529472 22.607316 22.655873 22.735390 31.272072 31.333296 31.416138 31.473676 41.439773 41.470130 41.503361 41.546008</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.116528 29.116716 29.116817 29.117250 22.046816 22.048803 22.043967 22.043913 15.959070 15.956930 15.954571 15.956751 15.953099 15.954447 15.955362 15.954348 2.499589 2.458708 2.429709 2.819725 2.333746 2.097590 1.644416 1.832536 1.640155 1.984064 1.991294 1.900211 1.711795 1.622697 1.567923 2.146050 1.943000 1.947491 1.528615 1.501783 1.695610 1.983418 1.896727 2.035340 1.348351 1.417881 1.990459 1.476650 1.604784 1.907090 1.244941 1.542504 1.453053 1.518530 2.109118 2.372458 1.370084 2.437256 2.390692 2.589977 1.608951 2.567799 2.438954 2.510984 1.686244 1.839636 2.268934 2.199335 2.152622 2.292480 1.875558 2.252914 2.258101 2.027952 1.854477 1.289628 1.615074 1.773500 0.906574 2.165005 1.989170 1.680889 1.964701 2.216229 1.418654 1.790116 1.966134 1.262753 1.747972 2.045382 1.670228 1.988266 1.264672 1.983329 2.190121 1.375175 1.791071 2.063790 1.412585 2.113726 2.091884 1.798412 1.586628 1.803551 2.289977 2.487825 1.582501 2.451989 1.691675 2.326354 2.023327 1.598245 2.939518 2.583498 2.059746 2.286914 2.636073 2.243970 2.467466 2.121799 2.364753 3.195373 2.308423 2.270957 2.331222 2.051693 2.662190 2.478273 2.586295 2.498983 2.533968 2.348991 2.568250 2.455952 2.685278 2.776750 2.258363 2.692655 2.844693 2.848927 2.775035 2.817356 2.733803 2.882871 2.735716 2.799460 2.882861 2.528007 2.909219 2.889824 2.723206 2.957611 2.707637 3.282111 2.761091 3.139304 3.575392 3.812893 3.603079 3.658075 4.838798 5.017906 5.052563 5.349882 57.409913 57.396353 57.393772 57.408842 57.406707 57.394395 57.398134 57.382960 80.085865 80.066694 80.064501 80.073024 105.851713 105.844486 105.845223 105.838411</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.249163269734D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1724.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T00:59:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N N N N C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.243599 -0.195798 -0.201317 -0.174174 -0.491475 -0.199095 0.025162 0.074177 0.529268 -0.594888 0.425405 -0.347033 -0.396647 -0.184811 0.327214 -0.635496 0.286881 0.318465 0.338344 0.289627 0.245903 0.259246 0.285383 0.259257</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-14.15402 -14.11239 -14.08021 -10.08027 -9.99860 -9.98868 -9.96011 -9.95187 -9.94512 -9.94463 -9.94184 -1.11890 -1.09033 -1.01508 -0.96367 -0.92281 -0.89868 -0.82523 -0.75258 -0.73021 -0.71396 -0.66190 -0.65613 -0.59770 -0.59005 -0.54007 -0.52353 -0.50556 -0.48459 -0.47795 -0.47665 -0.46862 -0.46341 -0.45779 -0.43239 -0.42193 -0.41863 -0.41008 -0.39636 -0.38986 -0.37424 -0.37008 -0.36581 -0.35343 -0.31458 -0.27923 -0.27765 -0.26928 -0.26880 -0.26503 -0.24715 -0.23617 -0.22897</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.14689 -0.14505 -0.07858 -0.06138 -0.02136 0.03499 0.04800 0.05614 0.07222 0.07643 0.08961 0.09798 0.10867 0.11823 0.12548 0.14047 0.14345 0.14540 0.15744 0.17489 0.18082 0.18605 0.19634 0.20357 0.21246 0.23839 0.23865 0.24570 0.25361 0.27125 0.27537 0.28811 0.29315 0.29911 0.30617 0.31213 0.33150 0.33225 0.34132 0.36039 0.36401 0.36695 0.37630 0.38578 0.38677 0.42011 0.43084 0.44067 0.44801 0.44920 0.46363 0.48513 0.50330 0.51219 0.52756 0.54784 0.55431 0.57004 0.57877 0.58290 0.59103 0.60963 0.61896 0.62572 0.65061 0.66404 0.66847 0.67910 0.71103 0.72364 0.75605 0.77258 0.78626 0.79599 0.81609 0.84972 0.86295 0.86826 0.88587 0.92210 0.93522 0.96592 0.98150 1.00948 1.02595 1.03910 1.05920 1.07541 1.14165 1.14335 1.17873 1.18833 1.27958 1.32333 1.34161 1.35921 1.40171 1.45018 1.54029 1.65220 1.66728 1.74028 22.23138 22.34936 22.51648 22.52205 22.52947 22.60732 22.65587 22.73539 31.27207 31.33330 31.41614 31.47368 41.43977 41.47013 41.50336 41.54601</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-18.82505 -18.80932 -18.80902 -18.78853 -14.21990 -14.15402 -14.11239 -14.08021 -10.08027 -9.99860 -9.98868 -9.96011 -9.95187 -9.94512 -9.94463 -9.94184 -1.11890 -1.09033 -1.01508 -0.96367 -0.92281 -0.89868 -0.82523 -0.75258 -0.73021 -0.71396 -0.66190 -0.65613 -0.59770 -0.59005 -0.54007 -0.52353 -0.50556 -0.48459 -0.47795 -0.47665 -0.46862 -0.46341 -0.45779 -0.43239 -0.42193 -0.41863 -0.41008 -0.39636 -0.38986 -0.37424 -0.37008 -0.36581 -0.35343 -0.31458 -0.27923 -0.27765 -0.26928 -0.26880 -0.26503 -0.24715 -0.23617 -0.22897 -0.14689 -0.14505 -0.07858 -0.06138 -0.02136 0.03499 0.04800 0.05614 0.07222 0.07643 0.08961 0.09798 0.10867 0.11823 0.12548 0.14047 0.14345 0.14540 0.15744 0.17489 0.18082 0.18605 0.19634 0.20357 0.21246 0.23839 0.23865 0.24570 0.25361 0.27125 0.27537 0.28811 0.29315 0.29911 0.30617 0.31213 0.33150 0.33225 0.34132 0.36039 0.36401 0.36695 0.37630 0.38578 0.38677 0.42011 0.43084 0.44067 0.44801 0.44920 0.46363 0.48513 0.50330 0.51219 0.52756 0.54784 0.55431 0.57004 0.57877 0.58290 0.59103 0.60963 0.61896 0.62572 0.65061 0.66404 0.66847 0.67910 0.71103 0.72364 0.75605 0.77258 0.78626 0.79599 0.81609 0.84972 0.86295 0.86826 0.88587 0.92210 0.93522 0.96592 0.98150 1.00948 1.02595 1.03910 1.05920 1.07541 1.14165 1.14335 1.17873 1.18833 1.27958 1.32333 1.34161 1.35921 1.40171 1.45018 1.54029 1.65220 1.66728 1.74028 22.23138 22.34936 22.51648 22.52205 22.52947 22.60732 22.65587 22.73539 31.27207 31.33330 31.41614 31.47368 41.43977 41.47013 41.50336 41.54601</array>
                        <matrix cols="176"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="176">-0.00001 0.00000 0.00000 0.58056 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00850 -0.09857 0.00031 -0.07026 0.00417 -0.00794 0.00600 0.00657 0.01951 0.02199 0.01921 0.00643 0.01356 0.01967 0.00567 0.01401 0.01236 0.00000 0.00000 0.00109 0.00830 0.00939 0.01868 -0.02053 0.00001 -0.04717 0.00001 0.02735 0.00271 0.00000 -0.01529 0.00235 0.00000 0.00000 0.00000 0.00000 -0.00091 0.00030 0.00019 0.00000 0.00106 0.00000 0.00000 0.00000 0.00000 0.00001 0.00295 -0.00437 -0.01263 -0.00004 -0.03246 0.00233 -0.00619 0.00417 0.00885 0.00135 0.02780 0.00001 -0.00356 -0.01398 0.00846 -0.00118 0.02461 0.00001 0.01105 -0.00631 0.00000 -0.01024 0.00980 0.01320 -0.01477 0.00001 -0.01328 -0.01907 0.00000 0.00518 -0.00246 0.00001 0.00970 0.00691 -0.01411 0.00000 0.00159 -0.00224 0.00302 -0.00001 0.00287 0.00000 0.00962 -0.00108 0.00001 0.01602 -0.02320 0.00000 0.00740 -0.00078 -0.00391 -0.00361 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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13253 0.85917 0.97536 0.85822 1.30358 1.02639 1.04931 0.44188 0.21798 0.39099 1.13277 0.85881 0.99221 0.93011 0.92681 1.32214 1.03577 0.20957 0.42306 0.36800 1.13276 0.85882 0.99154 0.93035 1.33308 0.91369 1.03900 0.43055 0.20403 0.37079 1.13274 0.85884 0.99338 0.93158 1.07766 1.23686 0.97595 0.26734 0.38906 0.36171 1.15907 0.83117 0.81994 0.74794 0.95913 1.01360 1.16880 0.11352 0.20217 0.46612 1.15942 0.83074 0.84794 0.71843 0.97559 0.92020 1.11697 0.15146 0.03178 0.41553 1.15967 0.83046 0.89537 0.64742 0.97544 0.97199 0.95968 0.11636 0.11163 0.31235 1.16040 0.82972 0.95171 0.84538 1.07905 0.84506 0.78806 0.13445 0.08262 0.24322 1.17439 0.81410 0.76638 0.30151 0.82121 0.94500 0.80767 -0.10341 -0.25989 0.20261 1.17430 0.81403 0.74640 0.60122 0.90553 0.95547 0.77882 0.18728 0.18794 0.22785 1.17441 0.81397 0.77037 0.35237 0.85735 0.87209 0.84112 -0.16657 -0.16517 0.22336 1.17437 0.81406 0.75535 0.56990 0.95383 0.91677 0.74609 0.08215 0.11616 0.22426 1.17437 0.81408 0.75494 0.56365 0.96931 0.89823 0.75051 0.16215 0.08302 0.21575 1.17441 0.81411 0.75621 0.54433 0.91225 0.94970 0.74472 -0.08069 0.11307 0.23949 1.17446 0.81441 0.79589 0.11560 0.84307 0.86489 0.79144 0.08204 0.03927 0.15116 1.17421 0.81440 0.73529 0.70425 0.78163 0.95356 0.96814 0.07614 0.20144 0.21195 0.50458 0.20501 0.50481 0.18528 0.47679 0.16282 0.50612 0.20387 0.51334 0.24387 0.50467 0.23343 0.50135 0.22051 0.50467 0.23344</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N N N N C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.255402 -0.199246 -0.204620 -0.225132 -0.481464 -0.168050 0.019625 0.040322 0.530447 -0.578828 0.426710 -0.352953 -0.386011 -0.167589 0.327768 -0.620994 0.290403 0.309913 0.360385 0.290007 0.242786 0.261897 0.278139 0.261885</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">-1.37463214e+00 1.38988288e+00 2.51734385e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4940 3.5327 0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9687</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.7087 -100.9682 -91.3502</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.3656 -0.0024 -0.0017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0330 -2.2925 7.3255 6.3656 -0.0024 -0.0017</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-132.6523 29.2008 0.0259 33.9025 92.4032 0.0190 -1.1587 -9.7055 0.0193 0.0169</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5502.0013 -1163.6163 -92.9015 5.4828 -0.3686 74.6362 -0.0350 -0.2925 -0.0266 -1247.5532 -846.8984 -208.8877 -0.0690 -0.1461 -0.3004</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-828.4317945</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.427E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.28E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.7419116,-1.7044369,5.4463486,4.7326348,-0.0018135,-0.0012863</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H8N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3746321 1.3898829 0.0002517</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="-2.34777161"
                        y3="1.95776198"
                        z3="-0.00033276">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000196593 -0.000312737 0.000009451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000335431 0.000052564 0.000010686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004005 -0.000403962 0.000010333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032302 -0.000655354 0.000014696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000154008 -0.000473528 0.000007310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000222993 0.001078381 0.000011986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000511955 0.000366134 -0.000029351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000405029 -0.000281023 -0.000019899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000084380 0.000141029 -0.000000207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002896 0.000171884 0.000002683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000048907 -0.000033913 0.000004679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000114168 0.000113918 0.000000721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000141308 0.000072053 0.000003348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000035865 -0.000319624 -0.000001099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000136643 0.000645551 -0.000018068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000060074 -0.000234426 -0.000004651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011977 -0.000075638 -0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012629 -0.000030127 -0.000000151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000056972 0.000035718 -0.000000736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000046556 0.000038302 -0.000000353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000040111 0.000009902 -0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014737 -0.000049389 0.000023657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000164220 0.000193896 -0.000000012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014132 -0.000049613 -0.000024628</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.91642071"
                        y3="-0.72300405"
                        z3="0.00021266"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.34014795"
                        y3="-2.37047779"
                        z3="0.00024642"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.33773975"
                        y3="-2.1853472"
                        z3="-0.00118936"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.08655351"
                        y3="-0.04603414"
                        z3="-0.00004409"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.44478629"
                        y3="-0.12455291"
                        z3="-0.00042926"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.69234638"
                        y3="-1.1283365"
                        z3="0.00032722"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.25624575"
                        y3="-1.50963509"
                        z3="-0.00046583"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.24790451"
                        y3="0.43541536"
                        z3="0.00005842"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28030826"
                        y3="-0.53496115"
                        z3="0.0001485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.61823606"
                        y3="-0.09924468"
                        z3="0.00024366"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.57771343"
                        y3="1.82005239"
                        z3="0.00006115"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.97582349"
                        y3="1.2656914"
                        z3="0.00023118"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.93267334"
                        y3="2.21420665"
                        z3="0.00015102"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.24715931"
                        y3="0.70295905"
                        z3="-0.00018202"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.78677905"
                        y3="0.48078322"
                        z3="-0.0007083"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.07147227"
                        y3="-1.6094763"
                        z3="0.00015201"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.22250242"
                        y3="2.56236143"
                        z3="-0.00000656"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.23679684"
                        y3="-1.06458581"
                        z3="-0.00001655"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.02989197"
                        y3="1.55198955"
                        z3="0.00030186"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.17399138"
                        y3="3.2818038"
                        z3="0.00015753"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.34536216"
                        y3="0.15465105"
                        z3="-0.89469813"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.66063833"
                        y3="1.57185958"
                        z3="-0.00054693"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.34579473"
                        y3="0.15442018"
                        z3="0.89292818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-3-2-4-7(5-6)12(15)16/h2-5,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,13,10,9,11,15,5,8,6,7,1,4,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s7s10;s9;s11;s12s13;s1s5s6;s6;s10;s12;s5;s13;s14;s16;s16;s16;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146695</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H8N4O4)]</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">#pfreq=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="-2.34777"
                        y3="1.95776"
                        z3="-0.00033"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.91642"
                        y3="-0.7230"
                        z3="0.00021"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.34015"
                        y3="-2.37048"
                        z3="0.00025"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.33774"
                        y3="-2.18535"
                        z3="-0.00119"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.08655"
                        y3="-0.04603"
                        z3="-0.00004"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.44479"
                        y3="-0.12455"
                        z3="-0.00043"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.69235"
                        y3="-1.12834"
                        z3="0.00033"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.25625"
                        y3="-1.50964"
                        z3="-0.00047"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.24791"
                        y3="0.43542"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28031"
                        y3="-0.53496"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.61824"
                        y3="-0.09925"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.57771"
                        y3="1.82005"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.97582"
                        y3="1.26569"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.93267"
                        y3="2.21421"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.24716"
                        y3="0.70296"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.78678"
                        y3="0.48078"
                        z3="-0.00071"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.07147"
                        y3="-1.60948"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.2225"
                        y3="2.56236"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.2368"
                        y3="-1.06459"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.02989"
                        y3="1.55199"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.17399"
                        y3="3.2818"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.34536"
                        y3="0.15465"
                        z3="-0.8947"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.66064"
                        y3="1.57186"
                        z3="-0.00055"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.34579"
                        y3="0.15442"
                        z3="0.89293"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C 8 H 8 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</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/C8H8N4O4/c1-11(10-14)8(13)9-6-3-2-4-7(5-6)12(15)16/h2-5,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,13,10,9,11,15,5,8,6,7,1,4,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s7s10;s9;s11;s12s13;s1s5s6;s6;s10;s12;s5;s13;s14;s16;s16;s16;/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-11226.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=000146695-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">000146695</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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="24">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.001070 0.000227 0.008831 0.002581</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.833758e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1024.5348647583</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-2.347772"
                                 y3="1.957762"
                                 z3="-0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.916421"
                                 y3="-0.723004"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.340148"
                                 y3="-2.370478"
                                 z3="0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.33774"
                                 y3="-2.185347"
                                 z3="-0.001189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.086554"
                                 y3="-0.046034"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.444786"
                                 y3="-0.124553"
                                 z3="-0.000429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.692346"
                                 y3="-1.128337"
                                 z3="0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.256246"
                                 y3="-1.509635"
                                 z3="-0.000466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.247905"
                                 y3="0.435415"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.280308"
                                 y3="-0.534961"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.618236"
                                 y3="-0.099245"
                                 z3="0.000244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.577713"
                                 y3="1.820052"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.975823"
                                 y3="1.265691"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.932673"
                                 y3="2.214207"
                                 z3="0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.247159"
                                 y3="0.702959"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.786779"
                                 y3="0.480783"
                                 z3="-0.000708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.071472"
                                 y3="-1.609476"
                                 z3="0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.222502"
                                 y3="2.562361"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.236797"
                                 y3="-1.064586"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.029892"
                                 y3="1.55199"
                                 z3="0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.173991"
                                 y3="3.281804"
                                 z3="0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.345362"
                                 y3="0.154651"
                                 z3="-0.894698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.660638"
                                 y3="1.57186"
                                 z3="-0.000547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.345795"
                                 y3="0.15442"
                                 z3="0.892928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-3-2-4-7(5-6)12(15)16/h2-5,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,13,10,9,11,15,5,8,6,7,1,4,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s7s10;s9;s11;s12s13;s1s5s6;s6;s10;s12;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 7.743062 0.000000 7.147454 2.280089 0.000000 4.596229 9.368988 7.680120 0.000000 2.367672 6.041026 4.999873 3.891898 0.000000 2.353609 8.382597 7.146993 2.245938 2.359539 0.000000 6.782848 1.289440 1.291107 8.099355 4.899925 7.207374 0.000000 3.584434 8.210437 6.652328 1.275232 2.617192 1.397855 6.959046 0.000000 3.009166 4.810091 4.175524 5.281717 1.418652 3.734907 3.782789 4.007779 0.000000 4.401890 3.640972 2.758997 5.855445 2.416834 4.742884 2.483953 4.640077 1.416858 0.000000 5.375176 2.381329 2.383203 7.262054 3.705172 6.063075 1.487529 6.041419 2.429883 1.407089 0.000000 2.928724 5.029068 5.019122 6.340733 2.500412 4.467884 4.288815 5.077997 1.423374 2.457585 2.801327 0.000000 5.368391 2.778638 3.654375 8.086895 4.268903 6.569399 2.498955 6.822105 2.851472 2.473281 1.410999 2.461351 0.000000 4.288120 4.186880 4.795865 7.659906 3.771528 5.864031 3.777440 6.386852 2.450009 2.825510 2.412894 1.411125 1.409909 0.000000 1.258830 7.304125 6.376834 3.565507 1.381302 1.455708 6.215413 2.431837 2.509367 3.738378 4.931085 3.037729 5.253209 4.444645 0.000000 2.851354 9.777586 8.612586 2.703680 3.737540 1.472201 8.630459 2.510836 5.034888 6.151527 7.427697 5.529142 7.802184 6.939438 2.549320 0.000000 4.941297 3.945816 2.392909 5.439780 2.664850 4.754112 2.664672 4.328870 2.204505 1.094621 2.161776 3.464890 3.448643 3.919467 4.044832 6.219991 0.000000 2.209596 6.099357 6.084848 6.282986 2.747783 4.195548 5.380268 5.077869 2.178344 3.442650 3.892806 1.091497 3.451179 2.183115 2.748929 5.016532 4.367905 0.000000 3.220070 6.162692 4.759599 3.297265 1.029573 2.399766 4.929555 2.067908 2.110531 2.572221 3.974061 3.407871 4.814183 4.560266 2.035939 3.871762 2.371711 3.766104 0.000000 6.390559 2.441625 3.982650 9.164331 5.360196 7.660392 2.701498 7.903250 3.943370 3.451895 2.172406 3.462571 1.092258 2.199286 6.334211 8.881507 4.329794 4.370778 5.880857 0.000000 4.711627 4.853804 5.771327 8.502493 4.658933 6.570687 4.664198 7.241917 3.436821 3.919995 3.410109 2.164445 2.169711 1.094531 5.118301 7.503202 5.013997 2.502154 5.524906 2.537050 0.000000 3.610629 10.338053 9.089295 2.699861 4.356389 2.118929 9.172093 2.816719 5.671336 6.721296 8.017748 6.217473 8.442596 7.616582 3.271034 1.103447 6.714809 5.730727 4.378047 9.520975 8.192712 0.000000 2.344839 9.848170 8.919339 3.771057 3.923220 2.087130 8.778577 3.386433 5.038383 6.303454 7.468239 5.244227 7.642596 6.624527 2.565126 1.098344 6.555760 4.547323 4.321289 8.690553 7.045287 1.810203 0.000000 3.610831 10.338273 9.089422 2.700024 4.356457 2.118903 9.172251 2.816638 5.671477 6.721424 8.017919 6.217675 8.442817 7.616815 3.271099 1.103448 6.714886 5.730937 4.378035 9.521213 8.192970 1.787626 1.810214 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H8N4O4</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="2.292808"
                                 y3="1.937489"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.013748"
                                 y3="-0.625564"
                                 z3="-0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.464298"
                                 y3="-2.29829"
                                 z3="-0.000371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.215579"
                                 y3="-2.23723"
                                 z3="0.001064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.999381"
                                 y3="-0.045669"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.356036"
                                 y3="-0.162278"
                                 z3="0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.796382"
                                 y3="-1.050621"
                                 z3="-0.000452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.145143"
                                 y3="-1.544133"
                                 z3="0.000341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.327126"
                                 y3="0.457277"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.375072"
                                 y3="-0.496292"
                                 z3="-0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.705785"
                                 y3="-0.039017"
                                 z3="-0.000369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.63452"
                                 y3="1.847062"
                                 z3="-0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.041273"
                                 y3="1.331518"
                                 z3="-0.000356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.982935"
                                 y3="2.263057"
                                 z3="-0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.171935"
                                 y3="0.684475"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.707634"
                                 y3="0.421297"
                                 z3="0.000583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.183623"
                                 y3="-1.574041"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.177584"
                                 y3="2.576346"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.133148"
                                 y3="-1.066515"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.090579"
                                 y3="1.63481"
                                 z3="-0.000427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.206973"
                                 y3="3.334413"
                                 z3="-0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.260875"
                                 y3="0.086183"
                                 z3="0.894573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.599138"
                                 y3="1.514269"
                                 z3="0.000422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.261304"
                                 y3="0.085945"
                                 z3="-0.893053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1099999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-3-2-4-7(5-6)12(15)16/h2-5,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,13,10,9,11,15,5,8,6,7,1,4,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s7s10;s9;s11;s12s13;s1s5s6;s6;s10;s12;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1357812 0.2323918 0.1931562</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= 6328 NPrTT= 33256 LenC2= 5497 LenP2D= 18485.</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= 176 RedAO= T EigKep= 5.93D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 168 168 169 169 169 MxSgAt= 24 MxSgA2= 24.</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">-827.921356059852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.885151900342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036204159509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.982130656028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.903021244314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.919648681924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.937518025895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.325067141854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.405418459931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.954054079895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.371013061959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.016979707941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.062925628046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.345956095599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328976387658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.398773072000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052816976401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.426454679925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027681607925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431446801781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004992121856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431771946972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325145191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431790689535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018742563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431795475230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004785695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785308799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010166431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431783443678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001865122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785569779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002126101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785559711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785608330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785637682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785645156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785645317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785645340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.431785645336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-828.431785645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.249163824117e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.986576985869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.308693953054e+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=124200130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113926 IEndB=      113926 NGot=   939524096 MDV=   818096495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096495 LenY=   818065078</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=  15576 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523676 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=124093542.</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= 15576 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 5.63D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 5.26D+02 7.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.24D+00 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 1.07D-03 4.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 2.59D-07 6.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 3.06D-11 6.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 5.09D-15 1.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 373 with 75 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 144.13 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">220.649 -7.420 156.857 0.020 -0.006 54.887</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">408.888 -45.537 424.580 0.039 -0.023 81.850</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">PT1069.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T15:57:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.82505 -18.80932 -18.80902 -18.78853 -14.21990 -14.15402 -14.11239 -14.08021 -10.08028 -9.99860 -9.98867 -9.96011 -9.95187 -9.94512 -9.94463 -9.94183 -1.11890 -1.09033 -1.01508 -0.96367 -0.92281 -0.89868 -0.82523 -0.75258 -0.73021 -0.71396 -0.66190 -0.65613 -0.59770 -0.59005 -0.54007 -0.52353 -0.50556 -0.48459 -0.47795 -0.47665 -0.46862 -0.46341 -0.45779 -0.43239 -0.42193 -0.41863 -0.41008 -0.39636 -0.38986 -0.37424 -0.37008 -0.36581 -0.35343 -0.31458 -0.27923 -0.27765 -0.26928 -0.26880 -0.26503 -0.24715 -0.23617 -0.22897</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.14689 -0.14505 -0.07858 -0.06138 -0.02136 0.03500 0.04801 0.05614 0.07222 0.07643 0.08961 0.09798 0.10867 0.11824 0.12549 0.14047 0.14344 0.14540 0.15744 0.17489 0.18082 0.18605 0.19634 0.20357 0.21247 0.23840 0.23865 0.24570 0.25362 0.27125 0.27538 0.28812 0.29314 0.29911 0.30617 0.31213 0.33150 0.33225 0.34132 0.36039 0.36401 0.36700 0.37629 0.38578 0.38677 0.42010 0.43084 0.44067 0.44801 0.44920 0.46363 0.48513 0.50330 0.51219 0.52756 0.54784 0.55431 0.57004 0.57877 0.58290 0.59103 0.60962 0.61895 0.62572 0.65061 0.66404 0.66847 0.67910 0.71103 0.72364 0.75605 0.77259 0.78626 0.79599 0.81609 0.84971 0.86295 0.86826 0.88587 0.92210 0.93522 0.96592 0.98150 1.00947 1.02595 1.03909 1.05922 1.07542 1.14165 1.14335 1.17873 1.18833 1.27958 1.32334 1.34161 1.35921 1.40172 1.45018 1.54030 1.65220 1.66728 1.74028 22.23138 22.34936 22.51648 22.52205 22.52947 22.60732 22.65587 22.73539 31.27207 31.33330 31.41614 31.47367 41.43977 41.47013 41.50336 41.54601</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N N N N C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.255406 -0.199247 -0.204622 -0.225129 -0.481507 -0.168039 0.019623 0.040319 0.530505 -0.578805 0.426723 -0.352959 -0.386053 -0.167600 0.327777 -0.620999 0.290391 0.309904 0.360397 0.290016 0.242787 0.261900 0.278137 0.261888</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.255406 -0.199247 -0.204622 -0.225129 -0.121110 -0.168039 0.019623 0.040319 0.530505 -0.288414 0.426723 -0.043056 -0.096037 0.075186 0.327777 0.180927</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">1.39693559e+00 1.36749606e+00 -2.51685098e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20649355e+02 -7.42026488e+00 1.56856920e+02 2.03814898e-02 -5.89965746e-03 5.48872403e+01</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">-4.5890 -0.0006 0.0003 0.0006 3.0315 6.1371 35.0153 47.0864 73.0379</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">34.6739 47.0853 73.0200 81.2138 104.0868 127.6333 170.4542 183.7366 193.6926 223.6831 271.6799 310.2338 316.6888 367.2771 390.6740 400.8690 429.4416 483.2460 522.5012 538.7697 602.1959 657.8166 685.6217 695.2142 704.7754 752.4507 774.3767 801.8170 822.6632 845.2302 891.8293 923.5644 929.8906 951.8213 985.5644 1008.0750 1087.0711 1092.3297 1096.9651 1115.9842 1180.1117 1184.4675 1216.2735 1250.9536 1283.6187 1308.5520 1375.3488 1377.3266 1390.7699 1417.2488 1439.6107 1461.1212 1471.0443 1484.9648 1532.3944 1594.1559 1623.3809 1656.9853 3008.7635 3094.2207 3153.5214 3157.0953 3162.0128 3191.5864 3197.7538 3423.1442</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">6.5932 8.3613 5.4618 9.3131 5.7233 1.0808 5.6772 9.7889 5.8048 7.2379 4.9757 6.8893 3.8179 6.7110 6.2286 8.9760 3.3456 11.8855 7.0025 5.0296 6.9822 8.3663 2.6007 6.0136 4.9205 7.7697 6.5491 1.2232 1.3891 6.3845 4.4103 1.5932 3.6421 1.3655 6.2177 1.3386 1.9237 1.6467 3.4060 1.3283 1.1839 2.4164 6.6431 2.0218 4.3362 1.5813 7.7213 9.5666 5.6208 1.2609 3.5054 1.0424 1.0809 2.7414 2.2032 5.0914 6.5977 8.3502 1.0339 1.1011 1.1009 1.0897 1.0924 1.0932 1.0973 1.0767</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000155635 -0.000475320 0.000007239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000237357 0.001069786 0.000011964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000507515 0.000373307 -0.000029227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000426659 -0.000273727 -0.000019906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000093526 0.000143239 -0.000000173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000017093 0.000154577 0.000002793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000033530 -0.000014336 0.000004476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000150304 0.000114672 0.000000685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000138214 0.000080055 0.000003456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000053375 -0.000310981 -0.000001089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000132449 0.000636236 -0.000018075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000076754 -0.000222665 -0.000004843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000007315 -0.000070228 -0.000000049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000019309 -0.000045276 -0.000000122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000061479 0.000028186 -0.000000703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000048144 0.000048191 -0.000000369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000035382 0.000006911 -0.000000401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000016799 -0.000052551 0.000026239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000171324 0.000191585 0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000016155 -0.000052799 -0.000027079</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.916421"
                        y3="-0.723004"
                        z3="0.000213"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.340148"
                        y3="-2.370478"
                        z3="0.000246"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.33774"
                        y3="-2.185347"
                        z3="-0.001189"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.086554"
                        y3="-0.046034"
                        z3="-0.000044"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.444786"
                        y3="-0.124553"
                        z3="-0.000429"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.692346"
                        y3="-1.128337"
                        z3="0.000327"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.256246"
                        y3="-1.509635"
                        z3="-0.000466"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.247905"
                        y3="0.435415"
                        z3="0.000058"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.280308"
                        y3="-0.534961"
                        z3="0.000148"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.618236"
                        y3="-0.099245"
                        z3="0.000244"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.577713"
                        y3="1.820052"
                        z3="0.000061"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.975823"
                        y3="1.265691"
                        z3="0.000231"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.932673"
                        y3="2.214207"
                        z3="0.000151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.247159"
                        y3="0.702959"
                        z3="-0.000182"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.786779"
                        y3="0.480783"
                        z3="-0.000708"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.071472"
                        y3="-1.609476"
                        z3="0.000152"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.222502"
                        y3="2.562361"
                        z3="-0.000007"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.236797"
                        y3="-1.064586"
                        z3="-0.000017"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.029892"
                        y3="1.55199"
                        z3="0.000302"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.173991"
                        y3="3.281804"
                        z3="0.000158"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.345362"
                        y3="0.154651"
                        z3="-0.894698"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.660638"
                        y3="1.57186"
                        z3="-0.000547"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.345795"
                        y3="0.15442"
                        z3="0.892928"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1099999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8N4O4/c1-11(10-14)8(13)9-6-3-2-4-7(5-6)12(15)16/h2-5,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,12,13,10,9,11,15,5,8,6,7,1,4,2,3/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1,15.1,16.1/rA:24O1O1O1O1NNNN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3;s4s6;s5;s9;s7s10;s9;s11;s12s13;s1s5s6;s6;s10;s12;s5;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
