<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.8491"
                        y3="1.53567"
                        z3="-1.04744"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.43694"
                        y3="1.88558"
                        z3="-0.4962"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.71158"
                        y3="2.18243"
                        z3="0.8068"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.94141"
                        y3="0.0675"
                        z3="0.77264"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.09008"
                        y3="-3.83223"
                        z3="0.19025"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.98388"
                        y3="-1.22496"
                        z3="1.29649"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.05739"
                        y3="-3.04037"
                        z3="-1.47049"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.49997"
                        y3="-1.91346"
                        z3="-0.69587"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.2901"
                        y3="-2.94476"
                        z3="-0.53835"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.72217"
                        y3="-1.57356"
                        z3="0.16881"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00974"
                        y3="-0.56133"
                        z3="-1.37502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.38465"
                        y3="0.85896"
                        z3="-0.95336"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.2289"
                        y3="-1.5307"
                        z3="-0.20965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.74411"
                        y3="1.59783"
                        z3="-0.24416"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.64681"
                        y3="0.85438"
                        z3="-0.09701"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.10142"
                        y3="2.13182"
                        z3="-0.54965"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.71153"
                        y3="2.10063"
                        z3="0.21034"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8523"
                        y3="1.09229"
                        z3="0.24682"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.72821"
                        y3="1.07924"
                        z3="-0.24337"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.78553"
                        y3="-0.96871"
                        z3="-2.0521"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.92486"
                        y3="-0.50915"
                        z3="-2.01772"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.60353"
                        y3="1.44889"
                        z3="-1.89704"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.35685"
                        y3="-1.19253"
                        z3="0.7186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.59244"
                        y3="2.39683"
                        z3="-1.50426"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.85707"
                        y3="3.03621"
                        z3="0.03606"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.51348"
                        y3="2.06271"
                        z3="1.29648"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.94225"
                        y3="3.13231"
                        z3="-0.11546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.31823"
                        y3="0.80973"
                        z3="1.16853"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.00756"
                        y3="0.16506"
                        z3="-0.32543"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.8421"
                        y3="1.45727"
                        z3="0.55028"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.81077"
                        y3="1.04036"
                        z3="-1.33744"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.46476"
                        y3="0.06687"
                        z3="0.10053"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.72627"
                        y3="1.30558"
                        z3="0.15458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C9H14N2O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1048999999999</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/C9H14N2O8/c1-3-18-8(12)6(9(13)19-4-2)5-7(10(14)15)11(16)17/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,11,12,13,14,15,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.3,9.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:33OOO1O1O1O1O1O1NNCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s9s10s11;s1s3s12;s2s4s12;s1;s2;s16;s17;s11;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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-21474.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=000226096.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000226096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 12 13 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">14 16 15 17 14 15 9 10 9 10 13 13 12 13 20 21 14 15 22 23 18 24 25 19 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3675 1.4736 1.3591 1.4731 1.203 1.2092 1.2095 1.209 1.2111 1.2117 1.5417 1.5411 1.5332 1.5316 1.1211 1.1195 1.5241 1.5253 1.1342 1.1485 1.5096 1.1057 1.1048 1.5109 1.1047 1.1062 1.1021 1.1006 1.0977 1.0979 1.1012 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">14 15 5 5 7 6 6 8 12 12 12 13 13 20 11 11 11 14 14 15 9 9 9 10 10 11 1 1 3 2 2 4 1 1 1 18 18 24 2 2 2 19 19 26 16 16 16 28 28 29 17 17 17 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">16 17 7 13 13 8 13 13 13 20 21 20 21 21 14 15 22 15 22 22 10 11 23 11 23 23 3 12 12 4 12 12 18 24 25 24 25 25 19 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">118.0261 118.2247 127.2166 116.0231 116.729 127.4124 115.5181 117.0364 114.4481 108.6776 108.9653 109.3327 110.4485 104.4824 112.7402 111.3767 107.617 110.6736 106.1365 107.9988 110.6726 111.7226 105.7047 110.0667 107.6912 110.8321 123.8537 107.6408 128.4649 124.2872 108.2949 127.3969 108.806 100.5274 108.8006 113.5577 113.2033 111.0821 109.8472 108.1457 100.0993 113.1215 113.6837 111.0368 112.1334 112.0858 111.4322 106.6906 106.9178 107.2561 111.9499 111.5146 111.3127 107.2572 107.4637 107.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">16 16 14 14 14 17 17 15 15 15 5 5 5 7 7 7 6 6 6 8 8 8 13 13 13 20 20 20 21 21 21 12 12 12 20 20 20 21 21 21 11 11 15 15 22 22 11 11 14 14 22 22 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">14 14 16 16 16 15 15 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">3 12 18 24 25 4 12 19 26 27 10 11 23 10 11 23 9 11 23 9 11 23 14 15 22 14 15 22 14 15 22 9 10 23 9 10 23 9 10 23 1 3 1 3 1 3 2 4 2 4 2 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">4.8455 -177.3003 88.0679 -152.4123 -35.6846 2.7426 -178.8163 -76.456 47.4357 163.6719 41.6956 164.7262 -74.6311 -140.1921 -17.1614 103.4813 -117.0594 118.9551 -1.9706 64.8775 -59.1079 179.9664 68.0975 -57.012 -175.2054 -169.3846 65.5059 -52.6875 -56.0994 178.791 60.5976 142.2334 -94.3922 24.6302 20.0719 143.4463 -97.5314 -94.3632 29.0112 148.0336 53.0228 -129.2531 178.514 -3.7619 -64.5507 113.1734 -138.0214 40.3574 95.7234 -85.8979 -20.0579 158.3209 -66.1544 53.8221 174.034 -177.1956 -57.219 62.9929 54.9361 174.9127 -64.8754 -51.3419 68.8349 -171.6425 -172.2818 -52.105 67.4176 59.8749 -179.9483 -60.4257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9027 LenP2D= 29216.</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= 218 RedAO= T EigKep= 2.43D-03 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 20 out of a maximum of 168</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00065 0.00223 0.00252 0.00429 0.00508 0.00610 0.00629 0.00645 0.00695 0.00873 0.02165 0.02594 0.03656 0.03927 0.04204 0.04452 0.04745 0.04905 0.05080 0.05108 0.05191 0.05448 0.05561 0.05586 0.05648 0.05887 0.05919 0.05975 0.06174 0.06387 0.06494 0.07130 0.08788 0.11645 0.11689 0.12781 0.13737 0.13775 0.15651 0.15973 0.15997 0.16008 0.16027 0.16076 0.17371 0.18915 0.19392 0.21401 0.21804 0.23540 0.23851 0.24681 0.24977 0.25051 0.25144 0.25439 0.25738 0.26106 0.27094 0.27555 0.28311 0.28823 0.29354 0.29619 0.30232 0.30856 0.31176 0.31365 0.31649 0.32038 0.33006 0.33026 0.33109 0.33174 0.33279 0.33465 0.33575 0.33622 0.33898 0.33947 0.34083 0.34764 0.35204 0.36624 0.41755 0.50726 0.53370 0.65793 0.96733 0.99607 0.99936 1.00867 1.05603</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.58546737D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00208377 0.00000237 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">2.61937 2.84898 2.60309 2.84141 2.35955 2.37202 2.41678 2.42282 2.41947 2.42630 2.95561 2.90504 2.93453 2.89404 2.08671 2.08514 2.91878 2.89613 2.08967 2.08509 2.88892 2.08121 2.08625 2.89065 2.08519 2.08041 2.08303 2.08451 2.08988 2.08530 2.08376 2.08928 2.04287 2.04129 2.19872 2.03079 2.05219 2.20002 2.03979 2.04308 2.00748 1.89656 1.91014 1.85638 1.90750 1.88136 1.99325 1.96986 1.86554 1.90433 1.84381 1.87891 1.84845 1.95127 1.84336 1.96009 1.88166 1.97081 2.18213 1.90699 2.19367 2.17222 1.92389 2.18707 1.93685 1.79583 1.88279 1.96170 1.95173 1.92750 1.93132 1.88607 1.79969 1.95145 1.96255 1.92568 1.94414 1.94153 1.90352 1.89691 1.88663 1.88953 1.93884 1.93770 1.90864 1.90449 1.88676 1.88595 0.00884 3.12162 1.52488 -2.65655 -0.61874 0.07637 -3.06218 -1.52597 0.61597 2.65495 0.61406 2.75415 -1.37910 -2.58254 -0.44245 1.70748 -2.00520 2.14351 -0.03856 1.16080 -0.97368 3.12743 1.11867 -1.06976 -3.13208 -3.08643 1.00833 -1.05399 -1.03617 3.05859 0.99627 2.69202 -1.51611 0.61612 0.59169 2.66675 -1.48420 -1.43494 0.64012 2.77236 0.98262 -2.18802 -3.07799 0.03456 -1.06236 2.05019 -2.62692 0.51775 1.42052 -1.71800 -0.57243 2.57224 -1.15450 0.96479 3.04773 3.12835 -1.03553 1.04740 0.94874 3.06804 -1.13221 -0.97911 1.14354 -3.06022 -3.08252 -0.95987 1.11955 1.02305 -3.13749 -1.05807</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">-0.00010 0.00002 0.00004 0.00004 0.00012 -0.00003 0.00007 -0.00015 -0.00016 0.00003 0.00014 0.00007 0.00002 -0.00008 0.00000 -0.00003 0.00002 0.00004 -0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 0.00007 -0.00010 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00005 0.00000 -0.00005 0.00003 0.00002 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">-0.00007 -0.00003 0.00005 0.00007 0.00002 -0.00006 0.00004 -0.00007 -0.00006 0.00006 0.00011 0.00008 0.00002 -0.00025 -0.00006 -0.00007 -0.00006 -0.00004 -0.00022 -0.00032 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00018 0.00002 -0.00006 0.00009 -0.00005 0.00004 0.00002 -0.00006 -0.00027 -0.00004 0.00024 -0.00007 -0.00002 0.00018 -0.00015 -0.00018 0.00007 0.00001 0.00007 0.00022 -0.00025 0.00000 -0.00012 0.00033 -0.00013 0.00011 0.00010 -0.00004 -0.00006 0.00010 0.00008 -0.00018 0.00010 0.00010 -0.00003 -0.00005 -0.00011 0.00000 0.00012 -0.00005 0.00014 -0.00011 -0.00005 -0.00003 0.00002 -0.00005 -0.00010 0.00011 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00006 -0.00003 0.00002 0.00052 0.00075 -0.00113 -0.00107 -0.00103 0.00029 0.00038 -0.00003 -0.00012 -0.00011 -0.00040 -0.00015 -0.00010 -0.00064 -0.00039 -0.00033 0.00191 0.00187 0.00160 0.00183 0.00179 0.00152 -0.00049 -0.00023 -0.00044 -0.00078 -0.00052 -0.00073 -0.00046 -0.00020 -0.00041 -0.00056 -0.00065 -0.00048 -0.00029 -0.00038 -0.00022 -0.00045 -0.00054 -0.00038 0.00191 0.00215 0.00157 0.00181 0.00186 0.00210 -0.00063 -0.00053 -0.00030 -0.00020 -0.00050 -0.00040 0.00004 0.00016 0.00007 -0.00011 0.00000 -0.00009 0.00000 0.00012 0.00003 -0.00002 0.00003 0.00005 0.00003 0.00009 0.00010 0.00019 0.00025 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">-0.00015 0.00005 0.00001 0.00002 0.00008 -0.00004 0.00004 -0.00016 -0.00015 0.00004 0.00045 0.00022 0.00010 -0.00013 0.00006 -0.00001 0.00004 0.00009 0.00008 0.00015 0.00010 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00011 -0.00005 0.00018 0.00018 -0.00036 -0.00008 0.00011 -0.00003 -0.00004 -0.00008 -0.00007 0.00019 -0.00011 0.00012 -0.00012 -0.00012 0.00009 -0.00006 0.00012 0.00013 -0.00004 -0.00030 -0.00024 0.00021 0.00013 0.00021 0.00005 0.00009 -0.00013 0.00002 0.00000 -0.00002 0.00005 -0.00006 0.00004 -0.00006 0.00005 -0.00001 -0.00011 0.00003 -0.00002 0.00001 0.00003 0.00005 0.00004 0.00008 -0.00006 0.00002 -0.00008 -0.00001 0.00004 0.00001 -0.00003 -0.00003 -0.00002 0.00004 0.00013 0.00050 -0.00035 -0.00044 -0.00047 0.00023 -0.00022 -0.00107 -0.00111 -0.00104 -0.00090 -0.00084 -0.00092 -0.00081 -0.00075 -0.00084 0.00106 0.00133 0.00082 0.00105 0.00132 0.00081 -0.00083 -0.00054 -0.00068 -0.00066 -0.00037 -0.00052 -0.00060 -0.00031 -0.00046 -0.00036 -0.00048 0.00002 -0.00038 -0.00049 0.00000 -0.00057 -0.00068 -0.00019 0.00163 0.00200 0.00132 0.00169 0.00150 0.00187 -0.00005 -0.00050 0.00025 -0.00020 0.00008 -0.00038 0.00015 0.00026 0.00026 0.00023 0.00035 0.00034 0.00026 0.00038 0.00037 0.00033 0.00032 0.00035 0.00036 0.00034 0.00037 0.00026 0.00024 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">-0.00022 0.00002 0.00006 0.00009 0.00010 -0.00010 0.00008 -0.00023 -0.00020 0.00010 0.00056 0.00030 0.00012 -0.00038 0.00000 -0.00008 -0.00002 0.00005 -0.00014 -0.00017 0.00006 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00004 0.00003 0.00001 0.00004 -0.00008 -0.00004 0.00012 0.00028 -0.00041 -0.00003 0.00013 -0.00009 -0.00031 -0.00012 0.00018 0.00012 -0.00013 0.00030 -0.00027 -0.00030 0.00017 -0.00005 0.00019 0.00034 -0.00029 -0.00030 -0.00036 0.00055 0.00000 0.00031 0.00015 0.00005 -0.00019 0.00012 0.00008 -0.00020 0.00015 0.00004 0.00001 -0.00011 -0.00006 -0.00001 0.00001 -0.00001 0.00012 -0.00010 -0.00002 0.00002 0.00006 0.00002 -0.00016 0.00013 -0.00006 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00005 0.00005 0.00065 0.00125 -0.00148 -0.00151 -0.00150 0.00051 0.00016 -0.00110 -0.00123 -0.00115 -0.00130 -0.00099 -0.00102 -0.00145 -0.00114 -0.00117 0.00297 0.00320 0.00242 0.00288 0.00311 0.00233 -0.00132 -0.00077 -0.00113 -0.00144 -0.00090 -0.00125 -0.00106 -0.00051 -0.00087 -0.00092 -0.00112 -0.00047 -0.00067 -0.00087 -0.00021 -0.00102 -0.00122 -0.00056 0.00354 0.00415 0.00289 0.00350 0.00336 0.00397 -0.00068 -0.00103 -0.00005 -0.00041 -0.00042 -0.00078 0.00019 0.00043 0.00033 0.00012 0.00035 0.00025 0.00026 0.00050 0.00040 0.00031 0.00035 0.00039 0.00039 0.00043 0.00047 0.00045 0.00049 0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">2.61915 2.84900 2.60314 2.84150 2.35965 2.37192 2.41686 2.42259 2.41927 2.42640 2.95617 2.90534 2.93465 2.89366 2.08670 2.08506 2.91876 2.89618 2.08953 2.08492 2.88898 2.08117 2.08627 2.89066 2.08519 2.08038 2.08304 2.08453 2.08992 2.08533 2.08377 2.08932 2.04279 2.04125 2.19884 2.03107 2.05178 2.19999 2.03992 2.04299 2.00717 1.89644 1.91032 1.85650 1.90737 1.88165 1.99298 1.96956 1.86571 1.90428 1.84400 1.87925 1.84816 1.95097 1.84300 1.96063 1.88166 1.97113 2.18228 1.90704 2.19349 2.17234 1.92398 2.18687 1.93699 1.79587 1.88280 1.96159 1.95167 1.92749 1.93132 1.88605 1.79981 1.95136 1.96253 1.92570 1.94420 1.94156 1.90336 1.89705 1.88658 1.88952 1.93884 1.93771 1.90860 1.90452 1.88671 1.88600 0.00949 3.12287 1.52340 -2.65806 -0.62023 0.07688 -3.06202 -1.52708 0.61474 2.65380 0.61276 2.75315 -1.38013 -2.58399 -0.44359 1.70631 -2.00223 2.14671 -0.03614 1.16367 -0.97057 3.12976 1.11735 -1.07053 -3.13321 -3.08787 1.00743 -1.05525 -1.03722 3.05808 0.99540 2.69109 -1.51724 0.61565 0.59102 2.66588 -1.48441 -1.43595 0.63890 2.77180 0.98616 -2.18386 -3.07510 0.03806 -1.05900 2.05416 -2.62759 0.51672 1.42047 -1.71840 -0.57285 2.57146 -1.15431 0.96522 3.04805 3.12847 -1.03518 1.04765 0.94901 3.06854 -1.13181 -0.97880 1.14389 -3.05983 -3.08213 -0.95944 1.12002 1.02349 -3.13700 -1.05754</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">0.000159 0.000032 0.007714 0.002084</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">-3.306904e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 11 12 12 12 13 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">14 16 15 17 14 15 9 10 9 10 13 13 12 13 20 21 14 15 22 23 18 24 25 19 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3861 1.5076 1.3775 1.5036 1.2486 1.2552 1.2789 1.2821 1.2803 1.2839 1.564 1.5373 1.5529 1.5315 1.1042 1.1034 1.5446 1.5326 1.1058 1.1034 1.5287 1.1013 1.104 1.5297 1.1034 1.1009 1.1023 1.1031 1.1059 1.1035 1.1027 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-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 =   -0.0002|-DE/DX =   -0.0002|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">14 15 5 5 7 6 6 8 12 12 12 13 13 20 11 11 11 14 14 15 9 9 9 10 10 11 1 1 3 2 2 4 1 1 1 18 18 24 2 2 2 19 19 26 16 16 16 28 28 29 17 17 17 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">16 17 7 13 13 8 13 13 13 20 21 20 21 21 14 15 22 15 22 22 10 11 23 11 23 23 3 12 12 4 12 12 18 24 25 24 25 25 19 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">117.048 116.9572 125.9774 116.3556 117.5819 126.0521 116.8714 117.0597 115.0202 108.665 109.4429 106.3627 109.2917 107.7937 114.2047 112.8648 106.8875 109.1101 105.6426 107.6534 105.9084 111.7995 105.6166 112.3048 107.811 112.9194 125.0267 109.2624 125.6883 124.459 110.231 125.3098 110.9731 102.8938 107.8762 112.397 111.8261 110.4377 110.6563 108.0636 103.1146 111.8101 112.4458 110.3331 111.3909 111.2416 109.0637 108.6851 108.0962 108.262 111.0872 111.0222 109.3571 109.119 108.1033 108.0571</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">16 16 14 14 14 17 17 15 15 15 5 5 5 7 7 7 6 6 6 8 8 8 13 13 13 20 20 20 21 21 21 12 12 12 20 20 20 21 21 21 11 11 15 15 22 22 11 11 14 14 22 22 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">14 14 16 16 16 15 15 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">3 12 18 24 25 4 12 19 26 27 10 11 23 10 11 23 9 11 23 9 11 23 14 15 22 14 15 22 14 15 22 9 10 23 9 10 23 9 10 23 1 3 1 3 1 3 2 4 2 4 2 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">0.5062 178.8557 87.3691 -152.2091 -35.4509 4.3755 -175.4502 -87.4317 35.2926 152.1174 35.1828 157.801 -79.0169 -147.9689 -25.3507 97.8314 -114.8893 122.8142 -2.2096 66.5087 -55.7878 179.1884 64.0949 -61.2929 -179.4552 -176.8393 57.773 -60.3894 -59.368 175.2443 57.0819 154.2411 -86.8668 35.3012 33.9016 152.7936 -85.0384 -82.2157 36.6763 158.8443 56.2999 -125.3642 -176.3557 1.9802 -60.8688 117.4672 -150.5112 29.6649 81.39 -98.434 -32.7978 147.3782 -66.1482 55.2787 174.6219 179.2413 -59.3318 60.0114 54.359 175.7859 -64.8709 -56.0986 65.5201 -175.338 -176.6153 -54.9965 64.1454 58.6163 -179.7649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.849096"
                                 y3="1.535674"
                                 z3="-1.047438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.436935"
                                 y3="1.885581"
                                 z3="-0.496198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.71158"
                                 y3="2.182432"
                                 z3="0.806797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.941412"
                                 y3="0.067496"
                                 z3="0.772638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.090076"
                                 y3="-3.832229"
                                 z3="0.190252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.983881"
                                 y3="-1.224959"
                                 z3="1.296494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.057391"
                                 y3="-3.040372"
                                 z3="-1.470491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.499968"
                                 y3="-1.913458"
                                 z3="-0.695872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.290095"
                                 y3="-2.944756"
                                 z3="-0.538347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.722168"
                                 y3="-1.573563"
                                 z3="0.168806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.009741"
                                 y3="-0.561332"
                                 z3="-1.375018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.38465"
                                 y3="0.858963"
                                 z3="-0.953364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.228895"
                                 y3="-1.530696"
                                 z3="-0.209654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.74411"
                                 y3="1.59783"
                                 z3="-0.244155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.646805"
                                 y3="0.854384"
                                 z3="-0.097011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.10142"
                                 y3="2.13182"
                                 z3="-0.549649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.711531"
                                 y3="2.100634"
                                 z3="0.210338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.852297"
                                 y3="1.092287"
                                 z3="0.24682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.728212"
                                 y3="1.079237"
                                 z3="-0.243367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.78553"
                                 y3="-0.968706"
                                 z3="-2.052095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.924855"
                                 y3="-0.509153"
                                 z3="-2.017721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.603533"
                                 y3="1.448889"
                                 z3="-1.897036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.356852"
                                 y3="-1.192532"
                                 z3="0.718598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.592435"
                                 y3="2.396833"
                                 z3="-1.504264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.857066"
                                 y3="3.036208"
                                 z3="0.036061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.51348"
                                 y3="2.062715"
                                 z3="1.296482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.942252"
                                 y3="3.132314"
                                 z3="-0.115459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.318226"
                                 y3="0.809727"
                                 z3="1.168529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.007563"
                                 y3="0.165056"
                                 z3="-0.325428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.842104"
                                 y3="1.457271"
                                 z3="0.550282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.810772"
                                 y3="1.04036"
                                 z3="-1.337437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.464758"
                                 y3="0.066872"
                                 z3="0.100533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.726274"
                                 y3="1.305575"
                                 z3="0.154576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1048999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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               </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">
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                           </atom>
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                                 z3="-1.043834">
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.674698"
                                 y3="1.445754"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.720186"
                                 y3="0.714614"
                                 z3="-0.210449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.00516"
                                 y3="2.21485"
                                 z3="-0.598701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.611309"
                                 y3="2.172905"
                                 z3="0.366813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.868027"
                                 y3="1.330744"
                                 z3="0.301791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.848413"
                                 y3="1.564373"
                                 z3="-0.295859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.868825"
                                 y3="-1.277288"
                                 z3="-1.965247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.843377"
                                 y3="-0.790781"
                                 z3="-2.080147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.623629"
                                 y3="1.176476"
                                 z3="-1.994738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.388532"
                                 y3="-1.513853"
                                 z3="0.651154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.529057"
                                 y3="2.512945"
                                 z3="-1.520435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.630743"
                                 y3="3.104668"
                                 z3="-0.063124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.445899"
                                 y3="1.765204"
                                 z3="1.378734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.649816"
                                 y3="3.272664"
                                 z3="0.399065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.33298"
                                 y3="1.053448"
                                 z3="1.224765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.174941"
                                 y3="0.408319"
                                 z3="-0.219467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.780063"
                                 y3="1.887211"
                                 z3="0.587429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.968451"
                                 y3="1.934778"
                                 z3="-1.328374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.787415"
                                 y3="0.463502"
                                 z3="-0.311889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.749253"
                                 y3="1.849356"
                                 z3="0.278267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1048999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O8/c1-3-18-8(12)6(9(13)19-4-2)5-7(10(14)15)11(16)17/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,11,12,13,14,15,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.3,9.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:33OOO1O1O1O1O1O1NNCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s9s10s11;s1s3s12;s2s4s12;s1;s2;s16;s17;s11;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.270531 0.000000 2.338183 3.189543 0.000000 4.583482 2.330174 3.471685 0.000000 5.808220 6.724807 6.142130 4.798353 0.000000 3.778102 5.690056 3.655701 4.282488 3.340308 0.000000 5.614399 5.716638 6.128854 4.140248 2.280066 4.597839 0.000000 3.444325 6.263185 4.616644 5.181617 3.099173 2.286892 3.907480 0.000000 5.045789 5.662282 5.450637 3.903856 1.278906 3.390850 1.280329 2.949844 0.000000 3.371101 5.452493 3.867727 4.118550 2.692246 1.282104 3.600741 1.283941 2.475385 0.000000 2.936559 3.709677 3.628123 2.955920 3.693975 3.514411 2.796782 2.966008 2.563320 2.548658 0.000000 2.391551 2.388788 2.488945 2.479541 4.995029 3.951782 4.182515 3.976713 3.929054 3.386202 1.552885 0.000000 3.650858 4.487393 3.890279 2.949521 2.420294 2.405976 2.437177 2.409887 1.564041 1.537280 1.531460 2.601627 0.000000 1.386113 3.091733 1.248622 3.354986 5.553236 3.506724 5.292334 3.849093 4.727228 3.296021 2.600743 1.544553 3.198907 0.000000 3.722787 1.377493 2.808751 1.255217 5.355237 4.482695 4.498844 5.069114 4.324539 4.185621 2.570928 1.532567 3.139345 2.506856 0.000000 1.507614 5.397626 2.806686 5.775020 6.777754 4.217068 6.927450 4.089848 6.210490 4.138470 4.365096 3.808731 4.817636 2.468756 4.972961 0.000000 5.670647 1.503609 4.195094 2.787565 7.559937 6.619150 6.595275 7.494240 6.574509 6.547138 4.985443 3.796038 5.521907 4.402744 2.456866 6.686676 0.000000 2.501971 6.320245 3.410830 6.179086 6.314306 3.473652 6.960620 3.545780 6.031637 3.656278 4.770155 4.561393 4.758188 3.257260 5.645364 1.528748 7.526881 0.000000 6.713464 2.494680 5.533491 3.352204 7.879554 7.554573 6.586776 8.228773 6.835814 7.321842 5.482220 4.569039 6.073215 5.524491 3.242714 7.886282 1.529664 8.740029 0.000000 3.919572 3.828740 4.521168 3.047082 3.827086 4.422499 2.265787 3.787188 2.559305 3.422162 1.104237 2.174476 2.125449 3.531494 2.787796 5.391682 4.986337 5.863366 5.167109 0.000000 2.626259 4.503023 4.017109 4.032032 3.991766 3.742476 3.221196 2.534171 2.986380 2.622819 1.103408 2.183958 2.163202 2.844917 3.511957 3.987707 5.883475 4.395794 6.413027 1.783683 0.000000 2.603737 2.446789 3.125584 3.271626 5.822543 4.956539 4.701117 4.651428 4.675519 4.286007 2.152189 1.105804 3.513080 2.128264 2.144631 4.024332 3.936499 5.047060 4.570061 2.466161 2.455505 0.000000 4.097596 4.102996 3.667589 2.191094 2.806719 2.456410 2.960948 3.295293 2.143084 2.149035 2.208834 2.744494 1.103383 3.294298 2.735274 5.194469 4.905030 5.131480 5.501168 2.670617 3.082278 3.780725 0.000000 2.055925 6.037212 3.779574 6.598180 7.403070 5.103076 7.411324 4.550161 6.798349 4.851388 4.873970 4.409168 5.509152 3.271603 5.701281 1.101327 7.393386 2.198410 8.519471 5.822807 4.294270 4.388155 6.023155 0.000000 2.124505 5.169797 2.477143 5.806242 7.467950 4.713860 7.582116 4.994450 6.870724 4.828463 4.924557 4.052219 5.382645 2.578629 4.966351 1.103996 6.325839 2.193364 7.639663 5.921705 4.736833 4.247351 5.563897 1.811314 0.000000 5.831165 2.123042 4.062179 2.478516 7.230347 6.175951 6.554437 7.351864 6.381764 6.282063 5.104677 4.023106 5.332617 4.472265 2.570472 6.762292 1.103433 7.405544 2.193545 5.203871 6.074110 4.437581 4.541924 7.590409 6.387386 0.000000 5.955239 2.055242 4.407752 3.773597 8.512878 7.280741 7.583832 8.172222 7.527186 7.269995 5.746119 4.395445 6.372601 4.750848 3.261686 6.811990 1.100905 7.765210 2.199503 5.833176 6.545751 4.391139 5.797436 7.469797 6.299782 1.809356 0.000000 2.823035 6.015133 2.972074 5.624521 5.904852 2.753613 6.732310 3.523309 5.705283 3.278043 4.665845 4.418017 4.388397 3.104459 5.263947 2.186629 7.086072 1.102292 8.337179 5.767467 4.530094 5.102459 4.557381 3.115236 2.521765 6.817882 7.373340 0.000000 2.735160 6.727449 4.080585 6.371476 5.739479 3.294226 6.461224 2.774306 5.535534 3.223411 4.542058 4.689936 4.460477 3.652423 5.903086 2.185352 8.005197 1.103075 9.097430 5.597195 3.999911 5.173773 5.027725 2.557173 3.111156 7.903961 8.355470 1.791897 0.000000 3.450668 7.236509 4.224452 7.199694 7.288074 4.370773 8.038099 4.487659 7.085182 4.672736 5.870135 5.604727 5.843538 4.229726 6.653182 2.159753 8.399132 1.105918 9.674295 6.959895 5.457573 6.030971 6.187542 2.529753 2.554408 8.264835 8.545046 1.787569 1.790077 0.000000 6.801989 2.731480 5.915565 4.026573 8.351789 8.104148 6.842385 8.518712 7.218366 7.738725 5.646344 4.721255 6.474771 5.751611 3.645516 8.011825 2.184536 9.005868 1.103493 5.246896 6.463063 4.460554 6.065249 8.519319 7.792127 3.110523 2.552015 8.729778 9.336026 9.935094 0.000000 6.723291 2.805165 5.676882 2.885551 7.085979 7.156913 5.738379 7.776369 6.065238 6.856768 5.041800 4.416294 5.499065 5.549760 3.079163 7.992103 2.183099 8.720401 1.102676 4.595573 6.033721 4.547244 4.918085 8.650116 7.878243 2.520377 3.113034 8.285540 8.963003 9.714544 1.797406 0.000000 7.701002 3.446896 6.332664 4.166072 8.709994 8.371809 7.494038 9.205405 7.730522 8.237732 6.525719 5.606395 7.006441 6.465295 4.214246 8.805817 2.164101 9.631282 1.105599 6.215130 7.482995 5.647242 6.339365 9.474319 8.480371 2.554124 2.539298 9.166041 10.040616 10.533922 1.788363 1.787179 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4169208 0.2968100 0.1966013</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= 212 213 213 213 213 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8961 LenP2D= 28832.</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= 218 RedAO= T EigKep= 2.53D-03 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.52710523692</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.58932530814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062220071220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1058.32475951828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.264565789863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.69719512640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.372435608128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.70963606631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012440939908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.08840081979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.378764753484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.08338252778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005018292011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.12670046049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043317932704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19183422437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065133763885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19248348340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000649259029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19277685045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293367048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19288823405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111383597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19291696100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028726950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19274516714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000171793861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19274325997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001907164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19274559471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002334740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19274594450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19274608892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19274611474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19274611673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19274611752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.19274611753</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">-1061.19274611755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1061.19274612</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.058299653361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.725845525776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.987713671550e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   402653184 MDV=   117565125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565125 LenY=   117517160</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=  23871 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">-7.60580933e-01 1.74352257e+00 -9.42541370e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001980983 -0.007252921 -0.016020292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003501930 0.012291933 -0.010728779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008704618 0.032627529 0.064000844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014234661 -0.044432305 0.051141252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032718921 -0.073808590 0.062004542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023711801 0.027939567 0.096765376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064521811 -0.011843987 -0.074546222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064328416 -0.029607412 -0.072032769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031937318 0.068135392 0.010227807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.081145619 -0.007884855 -0.018626906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003425138 -0.007302124 -0.021841221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007450620 0.006452395 -0.012652813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020138820 0.026806857 0.013723930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001406966 -0.024270628 -0.048069537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018955765 0.037198521 -0.046262637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004541314 0.007811953 -0.009493147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000606434 0.012169768 0.001149961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006508537 -0.007460026 0.009104508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008395891 -0.010127255 -0.000067388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005404727 0.001407247 0.010108388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006133751 -0.001260748 0.007410461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747249 -0.008656412 0.014987121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013359225 -0.010097894 -0.018508799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004756630 0.002470591 0.005704811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001844066 -0.000215162 0.000010611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002695502 0.000322115 0.000170200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005689022 -0.002767710 0.005502664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001090562 0.002527823 0.000464068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000369556 -0.000092036 -0.003591314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004265496 0.003668498 0.000254049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313838 0.002850950 -0.004389685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165006 -0.000311279 0.001778081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003621640 0.002710205 0.002322836</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.096765376</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027615181</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">-1061.23494121514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23514402556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202810422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23513927651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004749043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23514335396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004077440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23514477076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001416804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23519216812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047397359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23518664862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005519498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23519255864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005910023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23519269327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23519283103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23519285690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23519285701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23519285705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23519285713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23519285714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1061.23519286</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">1.056783766899e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.654529183664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.953292794560e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   402653184 MDV=   117565125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565125 LenY=   117517160</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=  23871 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="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.838314 -18.835866 -18.832360 -18.831823 -18.831071 -18.827429 -18.789420 -18.785137 -14.240622 -14.235586 -10.059376 -10.056422 -10.032719 -9.973684 -9.971749 -9.970256 -9.956173 -9.908536 -9.896871 -1.151260 -1.137268 -1.037199 -1.029005 -0.995592 -0.988664 -0.958211 -0.954863 -0.823407 -0.766649 -0.719316 -0.707841 -0.661401 -0.654073 -0.618000 -0.592081 -0.556675 -0.533415 -0.526352 -0.521649 -0.509337 -0.496605 -0.487179 -0.474931 -0.469911 -0.466653 -0.454464 -0.449645 -0.434639 -0.429910 -0.423236 -0.412481 -0.406680 -0.390327 -0.387118 -0.379955 -0.371239 -0.362231 -0.355035 -0.349306 -0.338906 -0.333011 -0.314012 -0.310073 -0.303176 -0.294558 -0.290146 -0.281958 -0.280091 -0.276477 -0.270799 -0.266205 -0.255993 -0.251699 -0.157839 -0.154751 -0.078254 -0.070645 0.006961 0.017050 0.029665 0.037707 0.073086 0.076249 0.079211 0.091858 0.096317 0.098029 0.107646 0.118702 0.123391 0.125127 0.134310 0.140019 0.144020 0.150360 0.152576 0.156574 0.163581 0.165743 0.180863 0.182450 0.185391 0.186555 0.195542 0.210347 0.220778 0.227858 0.236101 0.247347 0.250293 0.255874 0.257442 0.264291 0.270782 0.280940 0.288411 0.290000 0.300198 0.307921 0.325362 0.331651 0.342544 0.350474 0.354617 0.359845 0.384874 0.394759 0.406561 0.420252 0.435417 0.463372 0.468404 0.482390 0.492604 0.500514 0.505746 0.514089 0.522302 0.527597 0.532356 0.543023 0.555453 0.565610 0.594718 0.624674 0.635399 0.652020 0.658701 0.684764 0.699264 0.717840 0.724229 0.733250 0.751837 0.758079 0.764345 0.776130 0.788294 0.798425 0.815557 0.831560 0.851159 0.869250 0.880203 0.886472 0.894148 0.905687 0.916425 0.931973 0.953399 0.977717 0.988904 1.019652 1.024652 1.061452 1.072474 1.074505 1.078420 1.088956 1.098597 1.115304 1.152157 1.171949 1.179905 1.213624 1.234493 1.263067 1.272927 1.329048 1.389873 1.424375 1.541263 1.627253 1.643366 1.667299 1.704643 1.713047 1.742623 1.776302 22.333756 22.454534 22.471566 22.479815 22.487320 22.584763 22.598195 22.611339 22.639172 31.221642 31.248615 41.406445 41.439224 41.482509 41.496028 41.509178 41.514282 41.531416 41.547900</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.116324 29.116477 29.116534 29.116327 29.115331 29.115650 29.116859 29.116646 22.047712 22.047755 15.956669 15.956687 15.955813 15.959531 15.954971 15.959686 15.955931 15.956782 15.956472 2.479705 2.566369 2.463761 2.518774 2.834182 2.832790 2.812134 2.818141 1.718190 1.657936 1.552345 1.571052 2.440242 1.730935 1.667018 1.605692 2.064298 1.670099 2.052656 1.980539 1.912078 1.692559 1.578732 1.894632 2.419588 2.369411 1.989521 1.502913 1.688573 1.747320 1.676634 1.449262 1.790885 1.472106 1.461873 1.355546 1.485815 1.421744 1.358695 1.546160 1.460696 1.513557 1.798253 1.785007 2.435376 2.454135 2.347718 2.310873 2.397481 2.369922 2.579691 2.568833 2.455620 2.425657 2.821325 2.821011 2.355835 2.309902 2.762060 2.929453 2.534313 2.236520 1.812320 1.432961 1.505958 1.132999 1.792425 1.336393 1.722810 1.856408 1.791091 2.331924 2.104523 1.509244 1.490736 1.276902 2.018433 1.183796 1.388946 1.308221 1.596575 1.409619 2.236526 1.967851 1.631501 2.008500 2.008364 2.248769 1.920344 1.434127 1.546693 2.023399 1.703130 1.730898 1.856142 1.552835 1.656931 1.679991 2.123616 2.063614 1.992808 2.212774 1.785067 2.381109 1.893339 2.266593 2.221597 2.096666 2.423504 2.493755 2.071191 2.256170 2.453847 2.535091 2.669938 2.422165 2.463323 2.041554 1.985445 2.230531 2.236917 2.236550 2.189822 2.396130 2.417197 2.529796 2.344688 2.351537 2.589617 2.406778 2.398042 2.594782 2.428692 2.607413 2.541093 2.523288 2.546204 2.678832 2.566943 2.588700 2.693265 2.650038 2.770649 2.654736 2.733210 2.818684 2.790592 2.845043 2.858294 2.847786 2.890036 2.808388 2.878478 2.772060 2.994535 2.638031 2.856254 2.676680 2.597931 2.683966 2.701415 2.899133 3.089305 2.827617 2.784274 3.266104 3.077884 2.909616 3.314299 3.030392 3.574711 3.199853 4.679764 4.990141 5.123775 5.075333 5.310803 5.246316 5.291320 5.376607 57.407474 57.402134 57.405739 57.405075 57.407192 57.398428 57.380871 57.381626 57.383123 80.074794 80.069851 105.852501 105.846879 105.849484 105.846812 105.841148 105.840295 105.839603 105.838835</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.056783766899D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6124.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 01:20:56 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.257897 -0.240700 -0.171660 -0.217306 -0.146925 -0.158344 -0.155953 -0.172723 0.116040 0.163742 -0.507626 -0.341362 -0.109932 0.225036 0.260137 -0.262302 -0.261695 -0.684933 -0.684315 0.280383 0.295083 0.302828 0.357474 0.223041 0.234423 0.236396 0.227270 0.263297 0.243716 0.224240 0.230433 0.259842 0.230293</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="68">-18.82743 -18.78942 -18.78514 -14.24062 -14.23559 -10.05938 -10.05642 -10.03272 -9.97368 -9.97175 -9.97026 -9.95617 -9.90854 -9.89687 -1.15126 -1.13727 -1.03720 -1.02900 -0.99559 -0.98866 -0.95821 -0.95486 -0.82341 -0.76665 -0.71932 -0.70784 -0.66140 -0.65407 -0.61800 -0.59208 -0.55667 -0.53341 -0.52635 -0.52165 -0.50934 -0.49661 -0.48718 -0.47493 -0.46991 -0.46665 -0.45446 -0.44965 -0.43464 -0.42991 -0.42324 -0.41248 -0.40668 -0.39033 -0.38712 -0.37996 -0.37124 -0.36223 -0.35503 -0.34931 -0.33891 -0.33301 -0.31401 -0.31007 -0.30318 -0.29456 -0.29015 -0.28196 -0.28009 -0.27648 -0.27080 -0.26620 -0.25599 -0.25170</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.15784 -0.15475 -0.07825 -0.07064 0.00696 0.01705 0.02967 0.03771 0.07309 0.07625 0.07921 0.09186 0.09632 0.09803 0.10765 0.11870 0.12339 0.12513 0.13431 0.14002 0.14402 0.15036 0.15258 0.15657 0.16358 0.16574 0.18086 0.18245 0.18539 0.18655 0.19554 0.21035 0.22078 0.22786 0.23610 0.24735 0.25029 0.25587 0.25744 0.26429 0.27078 0.28094 0.28841 0.29000 0.30020 0.30792 0.32536 0.33165 0.34254 0.35047 0.35462 0.35984 0.38487 0.39476 0.40656 0.42025 0.43542 0.46337 0.46840 0.48239 0.49260 0.50051 0.50575 0.51409 0.52230 0.52760 0.53236 0.54302 0.55545 0.56561 0.59472 0.62467 0.63540 0.65202 0.65870 0.68476 0.69926 0.71784 0.72423 0.73325 0.75184 0.75808 0.76434 0.77613 0.78829 0.79843 0.81556 0.83156 0.85116 0.86925 0.88020 0.88647 0.89415 0.90569 0.91643 0.93197 0.95340 0.97772 0.98890 1.01965 1.02465 1.06145 1.07247 1.07451 1.07842 1.08896 1.09860 1.11530 1.15216 1.17195 1.17991 1.21362 1.23449 1.26307 1.27293 1.32905 1.38987 1.42438 1.54126 1.62725 1.64337 1.66730 1.70464 1.71305 1.74262 1.77630 22.33376 22.45453 22.47157 22.47982 22.48732 22.58476 22.59820 22.61134 22.63917 31.22164 31.24861 41.40645 41.43922 41.48251 41.49603 41.50918 41.51428 41.53142 41.54790</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="218">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="218">-18.83831 -18.83587 -18.83236 -18.83182 -18.83107 -18.82743 -18.78942 -18.78514 -14.24062 -14.23559 -10.05938 -10.05642 -10.03272 -9.97368 -9.97175 -9.97026 -9.95617 -9.90854 -9.89687 -1.15126 -1.13727 -1.03720 -1.02900 -0.99559 -0.98866 -0.95821 -0.95486 -0.82341 -0.76665 -0.71932 -0.70784 -0.66140 -0.65407 -0.61800 -0.59208 -0.55667 -0.53341 -0.52635 -0.52165 -0.50934 -0.49661 -0.48718 -0.47493 -0.46991 -0.46665 -0.45446 -0.44965 -0.43464 -0.42991 -0.42324 -0.41248 -0.40668 -0.39033 -0.38712 -0.37996 -0.37124 -0.36223 -0.35503 -0.34931 -0.33891 -0.33301 -0.31401 -0.31007 -0.30318 -0.29456 -0.29015 -0.28196 -0.28009 -0.27648 -0.27080 -0.26620 -0.25599 -0.25170 -0.15784 -0.15475 -0.07825 -0.07064 0.00696 0.01705 0.02967 0.03771 0.07309 0.07625 0.07921 0.09186 0.09632 0.09803 0.10765 0.11870 0.12339 0.12513 0.13431 0.14002 0.14402 0.15036 0.15258 0.15657 0.16358 0.16574 0.18086 0.18245 0.18539 0.18655 0.19554 0.21035 0.22078 0.22786 0.23610 0.24735 0.25029 0.25587 0.25744 0.26429 0.27078 0.28094 0.28841 0.29000 0.30020 0.30792 0.32536 0.33165 0.34254 0.35047 0.35462 0.35984 0.38487 0.39476 0.40656 0.42025 0.43542 0.46337 0.46840 0.48239 0.49260 0.50051 0.50575 0.51409 0.52230 0.52760 0.53236 0.54302 0.55545 0.56561 0.59472 0.62467 0.63540 0.65202 0.65870 0.68476 0.69926 0.71784 0.72423 0.73325 0.75184 0.75808 0.76434 0.77613 0.78829 0.79843 0.81556 0.83156 0.85116 0.86925 0.88020 0.88647 0.89415 0.90569 0.91643 0.93197 0.95340 0.97772 0.98890 1.01965 1.02465 1.06145 1.07247 1.07451 1.07842 1.08896 1.09860 1.11530 1.15216 1.17195 1.17991 1.21362 1.23449 1.26307 1.27293 1.32905 1.38987 1.42438 1.54126 1.62725 1.64337 1.66730 1.70464 1.71305 1.74262 1.77630 22.33376 22.45453 22.47157 22.47982 22.48732 22.58476 22.59820 22.61134 22.63917 31.22164 31.24861 41.40645 41.43922 41.48251 41.49603 41.50918 41.51428 41.53142 41.54790</array>
                        <matrix cols="218"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.264303 -0.251131 -0.207190 -0.245716 -0.159386 -0.170710 -0.176188 -0.190864 0.112022 0.156242 -0.477189 -0.313469 -0.068063 0.239086 0.257972 -0.260222 -0.261700 -0.663890 -0.662279 0.276273 0.292155 0.298500 0.373400 0.227108 0.236815 0.242692 0.233871 0.258208 0.245165 0.218366 0.229049 0.250470 0.224904</array>
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                            dictRef="x:d"
                            size="3">-8.48063769e-01 2.02300591e+00 -9.59315064e-01</array>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1556 5.1420 -2.4383</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0854</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.2589 -122.7883 -113.5725</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7411 -2.8152 -2.9744</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6143 -11.9151 -2.6993 1.7411 -2.8152 -2.9744</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.5730 111.3390 71.8677 -10.5551 85.6362 29.4657 -10.3704 14.9824 34.4511 -3.4775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3298.9089 -3068.1557 -542.2020 232.8428 -54.3196 264.8849 -117.0669 -33.0156 -74.9354 -975.1534 -713.1924 -584.6002 -12.0716 -58.8413 79.5704</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">-1061.2351929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.819E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.38E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.8653881,-8.8585566,-2.0068316,1.2944761,-2.0930087,-2.2113952</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14N2O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8480638 2.0230059 -0.9593151</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.81328511"
                        y3="1.4532275"
                        z3="-1.12049198">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000112253 -0.000010990 0.000040978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010695 -0.000010087 -0.000066310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000051628 0.000042057 0.000108337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000030201 -0.000004519 -0.000034774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000032210 -0.000058718 0.000042011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021828 -0.000028429 -0.000142873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000095467 0.000087767 0.000114790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013340 0.000008349 -0.000026630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000115480 -0.000182161 -0.000136719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000066702 -0.000000432 0.000229753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002959 -0.000124675 -0.000013390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000713 0.000013700 -0.000043485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000056161 0.000300444 -0.000045666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000158345 -0.000019175 -0.000156260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000023397 -0.000007183 0.000087093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001489 0.000012795 -0.000024543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004816 0.000051896 0.000025393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000812 -0.000017956 0.000006719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004588 -0.000007778 0.000002957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010810 0.000013918 0.000009193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004415 -0.000008597 0.000037867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017062 -0.000013264 0.000029558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000017681 -0.000025334 -0.000039420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005558 -0.000004436 0.000014607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003328 0.000006156 0.000002372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007551 -0.000010747 -0.000009095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012917 -0.000013989 0.000006474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005097 0.000000828 0.000007129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004685 -0.000002005 -0.000006432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005602 0.000021351 0.000009126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001270 -0.000002174 -0.000021169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000626 -0.000013337 -0.000003422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000012730 0.000006725 -0.000004170</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.38122313"
                        y3="1.89850017"
                        z3="-0.45320551"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.5618383"
                        y3="2.02648347"
                        z3="0.76957577"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.11900897"
                        y3="-0.17152521"
                        z3="0.58407415"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.62494776"
                        y3="-4.08531425"
                        z3="0.16318453"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.91737957"
                        y3="-1.29574831"
                        z3="1.4691704"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.80960243"
                        y3="-3.49568321"
                        z3="-1.50807266"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.62767476"
                        y3="-1.85741389"
                        z3="-0.63080313"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.01712733"
                        y3="-3.22949279"
                        z3="-0.56738054"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.71904214"
                        y3="-1.62681871"
                        z3="0.24653197"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.03488434"
                        y3="-0.8100438"
                        z3="-1.41246766"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.43594744"
                        y3="0.64415963"
                        z3="-1.04383362"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.25705282"
                        y3="-1.72381719"
                        z3="-0.21866633"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.67469837"
                        y3="1.44575441"
                        z3="-0.33000236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.72018566"
                        y3="0.7146141"
                        z3="-0.21044865"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.00515993"
                        y3="2.21484994"
                        z3="-0.59870128"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61130894"
                        y3="2.17290526"
                        z3="0.36681305"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8680274"
                        y3="1.33074377"
                        z3="0.30179126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.84841342"
                        y3="1.56437285"
                        z3="-0.29585886"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.86882477"
                        y3="-1.27728839"
                        z3="-1.96524671"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.84337716"
                        y3="-0.79078134"
                        z3="-2.08014687"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.62362886"
                        y3="1.17647598"
                        z3="-1.99473764"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3885325"
                        y3="-1.51385274"
                        z3="0.6511542"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.52905657"
                        y3="2.51294463"
                        z3="-1.52043468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.63074254"
                        y3="3.10466812"
                        z3="-0.06312372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.44589931"
                        y3="1.76520357"
                        z3="1.3787339"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.64981586"
                        y3="3.27266396"
                        z3="0.3990645"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.33298049"
                        y3="1.05344846"
                        z3="1.22476461"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.17494142"
                        y3="0.40831881"
                        z3="-0.21946697"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.78006302"
                        y3="1.88721103"
                        z3="0.58742894"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.96845131"
                        y3="1.93477831"
                        z3="-1.32837366"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.78741534"
                        y3="0.46350209"
                        z3="-0.31188929"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.74925342"
                        y3="1.84935577"
                        z3="0.27826682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1048999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14N2O8/c1-3-18-8(12)6(9(13)19-4-2)5-7(10(14)15)11(16)17/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,11,12,13,14,15,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.3,9.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:33OOO1O1O1O1O1O1NNCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s9s10s11;s1s3s12;s2s4s12;s1;s2;s16;s17;s11;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14N2O8)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.81329"
                        y3="1.45323"
                        z3="-1.12049"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.38122"
                        y3="1.8985"
                        z3="-0.45321"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.56184"
                        y3="2.02648"
                        z3="0.76958"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.11901"
                        y3="-0.17153"
                        z3="0.58407"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.62495"
                        y3="-4.08531"
                        z3="0.16319"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.91738"
                        y3="-1.29575"
                        z3="1.46917"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.8096"
                        y3="-3.49568"
                        z3="-1.50807"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.62767"
                        y3="-1.85741"
                        z3="-0.6308"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.01713"
                        y3="-3.22949"
                        z3="-0.56738"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.71904"
                        y3="-1.62682"
                        z3="0.24653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.03488"
                        y3="-0.81004"
                        z3="-1.41247"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.43595"
                        y3="0.64416"
                        z3="-1.04383"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.25705"
                        y3="-1.72382"
                        z3="-0.21867"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6747"
                        y3="1.44575"
                        z3="-0.3300"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.72019"
                        y3="0.71461"
                        z3="-0.21045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.00516"
                        y3="2.21485"
                        z3="-0.5987"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61131"
                        y3="2.17291"
                        z3="0.36681"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.86803"
                        y3="1.33074"
                        z3="0.30179"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.84841"
                        y3="1.56437"
                        z3="-0.29586"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.86883"
                        y3="-1.27729"
                        z3="-1.96525"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.84338"
                        y3="-0.79078"
                        z3="-2.08015"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.62363"
                        y3="1.17648"
                        z3="-1.99474"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.38853"
                        y3="-1.51385"
                        z3="0.65115"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.52906"
                        y3="2.51295"
                        z3="-1.52044"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.63074"
                        y3="3.10467"
                        z3="-0.06312"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4459"
                        y3="1.7652"
                        z3="1.37873"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.64982"
                        y3="3.27266"
                        z3="0.39907"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.33298"
                        y3="1.05345"
                        z3="1.22477"/>
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                        id="a29"
                        x3="4.17494"
                        y3="0.40832"
                        z3="-0.21947"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.78006"
                        y3="1.88721"
                        z3="0.58743"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.96845"
                        y3="1.93478"
                        z3="-1.32837"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.78742"
                        y3="0.4635"
                        z3="-0.31189"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.74925"
                        y3="1.84936"
                        z3="0.27827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C9H14N2O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1048999999999</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/C9H14N2O8/c1-3-18-8(12)6(9(13)19-4-2)5-7(10(14)15)11(16)17/h6-7H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,11,12,13,14,15,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.3,9.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:33OOO1O1O1O1O1O1NNCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s9s10s11;s1s3s12;s2s4s12;s1;s2;s16;s17;s11;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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-7871.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=000226096-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">000226096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000336 0.000080 0.132847 0.029979</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.573219e-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">1583.2174552487</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.813285"
                                 y3="1.453227"
                                 z3="-1.120492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.381223"
                                 y3="1.8985"
                                 z3="-0.453206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.561838"
                                 y3="2.026483"
                                 z3="0.769576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.119009"
                                 y3="-0.171525"
                                 z3="0.584074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.624948"
                                 y3="-4.085314"
                                 z3="0.163185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.91738"
                                 y3="-1.295748"
                                 z3="1.46917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.809602"
                                 y3="-3.495683"
                                 z3="-1.508073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.627675"
                                 y3="-1.857414"
                                 z3="-0.630803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.017127"
                                 y3="-3.229493"
                                 z3="-0.567381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.719042"
                                 y3="-1.626819"
                                 z3="0.246532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.034884"
                                 y3="-0.810044"
                                 z3="-1.412468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.435947"
                                 y3="0.64416"
                                 z3="-1.043834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.257053"
                                 y3="-1.723817"
                                 z3="-0.218666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.674698"
                                 y3="1.445754"
                                 z3="-0.330002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.720186"
                                 y3="0.714614"
                                 z3="-0.210449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.00516"
                                 y3="2.21485"
                                 z3="-0.598701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.611309"
                                 y3="2.172905"
                                 z3="0.366813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.868027"
                                 y3="1.330744"
                                 z3="0.301791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.848413"
                                 y3="1.564373"
                                 z3="-0.295859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.868825"
                                 y3="-1.277288"
                                 z3="-1.965247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.843377"
                                 y3="-0.790781"
                                 z3="-2.080147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.623629"
                                 y3="1.176476"
                                 z3="-1.994738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.388532"
                                 y3="-1.513853"
                                 z3="0.651154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.529057"
                                 y3="2.512945"
                                 z3="-1.520435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.630743"
                                 y3="3.104668"
                                 z3="-0.063124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.445899"
                                 y3="1.765204"
                                 z3="1.378734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.649816"
                                 y3="3.272664"
                                 z3="0.399065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.33298"
                                 y3="1.053448"
                                 z3="1.224765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.174941"
                                 y3="0.408319"
                                 z3="-0.219467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.780063"
                                 y3="1.887211"
                                 z3="0.587429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.968451"
                                 y3="1.934778"
                                 z3="-1.328374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.787415"
                                 y3="0.463502"
                                 z3="-0.311889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.749253"
                                 y3="1.849356"
                                 z3="0.278267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1048999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O8/c1-3-18-8(12)6(9(13)19-4-2)5-7(10(14)15)11(16)17/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,11,12,13,14,15,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.3,9.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:33OOO1O1O1O1O1O1NNCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s9s10s11;s1s3s12;s2s4s12;s1;s2;s16;s17;s11;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.270531 0.000000 2.338183 3.189543 0.000000 4.583481 2.330174 3.471684 0.000000 5.808219 6.724807 6.142130 4.798353 0.000000 3.778101 5.690056 3.655700 4.282489 3.340308 0.000000 5.614398 5.716638 6.128854 4.140248 2.280066 4.597839 0.000000 3.444324 6.263185 4.616644 5.181617 3.099173 2.286892 3.907480 0.000000 5.045789 5.662281 5.450637 3.903856 1.278907 3.390851 1.280328 2.949845 0.000000 3.371101 5.452493 3.867727 4.118550 2.692246 1.282104 3.600740 1.283941 2.475385 0.000000 2.936558 3.709677 3.628123 2.955920 3.693975 3.514410 2.796781 2.966008 2.563320 2.548658 0.000000 2.391550 2.388788 2.488945 2.479541 4.995029 3.951782 4.182516 3.976713 3.929055 3.386203 1.552885 0.000000 3.650857 4.487392 3.890278 2.949521 2.420294 2.405976 2.437177 2.409887 1.564042 1.537280 1.531461 2.601628 0.000000 1.386114 3.091733 1.248621 3.354985 5.553235 3.506724 5.292334 3.849093 4.727228 3.296020 2.600743 1.544552 3.198907 0.000000 3.722787 1.377493 2.808751 1.255217 5.355237 4.482696 4.498843 5.069114 4.324539 4.185622 2.570929 1.532568 3.139345 2.506856 0.000000 1.507614 5.397626 2.806686 5.775020 6.777754 4.217067 6.927449 4.089848 6.210491 4.138471 4.365097 3.808730 4.817636 2.468757 4.972961 0.000000 5.670647 1.503609 4.195094 2.787564 7.559937 6.619150 6.595275 7.494240 6.574509 6.547138 4.985443 3.796039 5.521907 4.402744 2.456866 6.686676 0.000000 2.501970 6.320245 3.410830 6.179085 6.314306 3.473652 6.960619 3.545780 6.031638 3.656278 4.770154 4.561392 4.758188 3.257260 5.645364 1.528747 7.526880 0.000000 6.713464 2.494679 5.533490 3.352204 7.879554 7.554573 6.586776 8.228773 6.835814 7.321841 5.482220 4.569039 6.073215 5.524490 3.242713 7.886282 1.529664 8.740028 0.000000 3.919571 3.828739 4.521168 3.047082 3.827086 4.422499 2.265787 3.787189 2.559306 3.422162 1.104237 2.174476 2.125449 3.531494 2.787796 5.391682 4.986337 5.863366 5.167109 0.000000 2.626258 4.503023 4.017109 4.032032 3.991766 3.742476 3.221196 2.534171 2.986380 2.622820 1.103408 2.183957 2.163202 2.844916 3.511957 3.987707 5.883475 4.395794 6.413026 1.783683 0.000000 2.603737 2.446789 3.125584 3.271626 5.822543 4.956539 4.701117 4.651428 4.675519 4.286008 2.152190 1.105804 3.513080 2.128264 2.144631 4.024332 3.936499 5.047060 4.570061 2.466161 2.455504 0.000000 4.097596 4.102997 3.667589 2.191094 2.806718 2.456410 2.960948 3.295292 2.143084 2.149034 2.208834 2.744495 1.103382 3.294298 2.735275 5.194469 4.905031 5.131479 5.501168 2.670618 3.082278 3.780725 0.000000 2.055926 6.037212 3.779575 6.598181 7.403070 5.103076 7.411324 4.550162 6.798350 4.851389 4.873970 4.409168 5.509153 3.271604 5.701281 1.101328 7.393386 2.198410 8.519471 5.822808 4.294271 4.388156 6.023156 0.000000 2.124505 5.169798 2.477144 5.806242 7.467950 4.713860 7.582116 4.994450 6.870725 4.828463 4.924558 4.052219 5.382645 2.578630 4.966351 1.103996 6.325839 2.193363 7.639663 5.921705 4.736832 4.247351 5.563897 1.811314 0.000000 5.831164 2.123042 4.062179 2.478516 7.230347 6.175951 6.554437 7.351864 6.381764 6.282063 5.104678 4.023107 5.332617 4.472264 2.570472 6.762292 1.103433 7.405544 2.193545 5.203871 6.074109 4.437581 4.541925 7.590409 6.387386 0.000000 5.955239 2.055242 4.407752 3.773597 8.512878 7.280741 7.583832 8.172223 7.527186 7.269996 5.746120 4.395446 6.372601 4.750848 3.261687 6.811990 1.100905 7.765210 2.199503 5.833176 6.545751 4.391139 5.797436 7.469797 6.299783 1.809356 0.000000 2.823035 6.015132 2.972074 5.624520 5.904851 2.753612 6.732309 3.523309 5.705283 3.278043 4.665845 4.418016 4.388396 3.104459 5.263947 2.186630 7.086072 1.102293 8.337178 5.767467 4.530093 5.102459 4.557380 3.115237 2.521765 6.817881 7.373340 0.000000 2.735160 6.727448 4.080585 6.371476 5.739478 3.294225 6.461223 2.774306 5.535534 3.223411 4.542057 4.689935 4.460477 3.652423 5.903086 2.185351 8.005197 1.103075 9.097429 5.597195 3.999911 5.173773 5.027724 2.557173 3.111155 7.903960 8.355470 1.791897 0.000000 3.450668 7.236509 4.224452 7.199694 7.288074 4.370772 8.038099 4.487659 7.085182 4.672737 5.870135 5.604726 5.843538 4.229726 6.653182 2.159753 8.399132 1.105918 9.674294 6.959895 5.457573 6.030972 6.187542 2.529753 2.554407 8.264835 8.545047 1.787570 1.790077 0.000000 6.801989 2.731480 5.915564 4.026573 8.351788 8.104148 6.842384 8.518712 7.218365 7.738725 5.646344 4.721255 6.474771 5.751610 3.645515 8.011825 2.184536 9.005867 1.103493 5.246895 6.463063 4.460554 6.065249 8.519320 7.792127 3.110523 2.552015 8.729778 9.336025 9.935094 0.000000 6.723290 2.805165 5.676882 2.885550 7.085979 7.156913 5.738379 7.776369 6.065238 6.856767 5.041800 4.416294 5.499065 5.549759 3.079162 7.992103 2.183099 8.720401 1.102676 4.595573 6.033720 4.547244 4.918085 8.650116 7.878243 2.520377 3.113034 8.285539 8.963002 9.714544 1.797406 0.000000 7.701002 3.446896 6.332664 4.166071 8.709994 8.371809 7.494038 9.205405 7.730522 8.237732 6.525719 5.606395 7.006441 6.465294 4.214245 8.805817 2.164100 9.631282 1.105599 6.215130 7.482995 5.647242 6.339365 9.474319 8.480371 2.554124 2.539298 9.166040 10.040615 10.533922 1.788363 1.787179 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14N2O8</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="-0.881791"
                                 y3="-2.125238"
                                 z3="-1.029732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.075584"
                                 y3="-0.709622"
                                 z3="-0.272992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.496243"
                                 y3="-2.207054"
                                 z3="0.857442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.923349"
                                 y3="0.957687"
                                 z3="0.876854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.272698"
                                 y3="3.269991"
                                 z3="0.611086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.191782"
                                 y3="0.117935"
                                 z3="1.71365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.727383"
                                 y3="3.486995"
                                 z3="-1.051326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.079942"
                                 y3="0.442707"
                                 z3="-0.368553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.349103"
                                 y3="2.821497"
                                 z3="-0.151429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.162324"
                                 y3="0.581597"
                                 z3="0.518686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.229996"
                                 y3="0.736099"
                                 z3="-1.135973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.775055"
                                 y3="-0.410773"
                                 z3="-0.8427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.895682"
                                 y3="1.346064"
                                 z3="0.10103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.136182"
                                 y3="-1.665967"
                                 z3="-0.208689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.958183"
                                 y3="0.040509"
                                 z3="0.020618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.611415"
                                 y3="-3.368127"
                                 z3="-0.587264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.300654"
                                 y3="-0.463829"
                                 z3="0.563445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.775932"
                                 y3="-3.018361"
                                 z3="0.33936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.138574"
                                 y3="0.67138"
                                 z3="-0.027371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.309428"
                                 y3="1.55927"
                                 z3="-1.636723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.009297"
                                 y3="0.373544"
                                 z3="-1.827892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.178343"
                                 y3="-0.741637"
                                 z3="-1.817734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.222966"
                                 y3="1.387415"
                                 z3="0.974641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.949719"
                                 y3="-3.806533"
                                 z3="-1.539247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.880459"
                                 y3="-4.032993"
                                 z3="-0.094858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.972686"
                                 y3="-0.23852"
                                 z3="1.592638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.823143"
                                 y3="-1.432332"
                                 z3="0.531835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.418406"
                                 y3="-2.593697"
                                 z3="1.291665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.460843"
                                 y3="-2.29538"
                                 z3="-0.134949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.346063"
                                 y3="-3.938468"
                                 z3="0.566095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.40931"
                                 y3="0.460675"
                                 z3="-1.076181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.595455"
                                 y3="1.62986"
                                 z3="0.019865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.072992"
                                 y3="0.777968"
                                 z3="0.55388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N2O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1048999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O8/c1-3-18-8(12)6(9(13)19-4-2)5-7(10(14)15)11(16)17/h6-7H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,11,12,13,14,15,9,10,3,4,5,7,6,8,1,2/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15,16,17)(18,19)/CRV:8.3,9.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:33OOO1O1O1O1O1O1NNCCCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s9s10s11;s1s3s12;s2s4s12;s1;s2;s16;s17;s11;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4169208 0.2968101 0.1966013</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= 10153 NPrTT= 52444 LenC2= 8961 LenP2D= 28832.</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= 218 RedAO= T EigKep= 2.53D-03 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.49971443442</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.46294460260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036769831816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1055.07476219241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.388182410194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.36811868711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.293356494700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.45164637080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083527683687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.12038766131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.668741290509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1060.96235933176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.158028329545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.11282967834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150470346577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.21679879792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103969119578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.22772610667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010927308747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23380380988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006077703218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23497547702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001171667139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23506031706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084840041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23512459426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064277199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23511993045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004663809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23512523408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005303622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23512519727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23512552379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23512560879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23512561616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23512562010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23512562017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1061.23512562024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1061.23512562</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.056783948709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.654529816180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.953293286602e+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=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   939524096 MDV=   654435677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435677 LenY=   654387712</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523544 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=290185749.</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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.18D+02 9.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 6.65D+02 7.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.68D+00 1.82D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.10D-03 2.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.33D-07 3.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.11D-11 3.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.70D-15 8.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 140.42 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">161.168 5.888 140.127 -1.947 -4.328 119.966</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">273.943 0.176 227.505 -3.904 -19.595 327.483</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">PT2394.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 01:30:59 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.83831 -18.83586 -18.83235 -18.83182 -18.83106 -18.82742 -18.78942 -18.78513 -14.24062 -14.23560 -10.05937 -10.05640 -10.03271 -9.97368 -9.97174 -9.97026 -9.95616 -9.90855 -9.89687 -1.15126 -1.13727 -1.03719 -1.02900 -0.99559 -0.98866 -0.95821 -0.95486 -0.82340 -0.76664 -0.71932 -0.70784 -0.66140 -0.65407 -0.61800 -0.59208 -0.55667 -0.53341 -0.52635 -0.52165 -0.50934 -0.49660 -0.48717 -0.47493 -0.46991 -0.46665 -0.45446 -0.44964 -0.43464 -0.42991 -0.42323 -0.41248 -0.40668 -0.39032 -0.38711 -0.37995 -0.37124 -0.36223 -0.35503 -0.34930 -0.33891 -0.33301 -0.31401 -0.31007 -0.30317 -0.29455 -0.29014 -0.28195 -0.28009 -0.27647 -0.27080 -0.26620 -0.25599 -0.25169</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.15784 -0.15475 -0.07825 -0.07064 0.00698 0.01705 0.02967 0.03771 0.07310 0.07626 0.07922 0.09188 0.09632 0.09803 0.10765 0.11871 0.12341 0.12513 0.13431 0.14001 0.14403 0.15036 0.15258 0.15659 0.16358 0.16575 0.18087 0.18245 0.18540 0.18656 0.19555 0.21039 0.22081 0.22787 0.23611 0.24738 0.25034 0.25588 0.25744 0.26428 0.27079 0.28096 0.28843 0.29001 0.30022 0.30797 0.32536 0.33167 0.34258 0.35048 0.35464 0.35985 0.38488 0.39477 0.40661 0.42026 0.43538 0.46340 0.46841 0.48244 0.49262 0.50057 0.50576 0.51409 0.52235 0.52762 0.53238 0.54302 0.55547 0.56561 0.59472 0.62468 0.63541 0.65201 0.65872 0.68479 0.69926 0.71784 0.72424 0.73327 0.75185 0.75811 0.76435 0.77616 0.78830 0.79846 0.81553 0.83159 0.85118 0.86927 0.88020 0.88648 0.89414 0.90572 0.91644 0.93202 0.95340 0.97771 0.98889 1.01965 1.02472 1.06145 1.07248 1.07451 1.07842 1.08898 1.09862 1.11530 1.15219 1.17195 1.17990 1.21364 1.23449 1.26308 1.27294 1.32906 1.38989 1.42439 1.54125 1.62723 1.64338 1.66731 1.70467 1.71306 1.74264 1.77631 22.33377 22.45454 22.47157 22.47982 22.48733 22.58477 22.59819 22.61134 22.63918 31.22164 31.24862 41.40645 41.43923 41.48251 41.49604 41.50918 41.51428 41.53142 41.54790</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.264348 -0.251177 -0.207296 -0.245765 -0.159396 -0.170623 -0.176210 -0.190799 0.112065 0.155974 -0.477028 -0.313506 -0.067900 0.239298 0.258121 -0.260268 -0.261683 -0.663739 -0.662364 0.276250 0.292081 0.298460 0.373282 0.227101 0.236812 0.242671 0.233868 0.258174 0.245121 0.218338 0.229078 0.250476 0.224933</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O O O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.264348 -0.251177 -0.207296 -0.245765 -0.159396 -0.170623 -0.176210 -0.190799 0.112065 0.155974 0.091302 -0.015045 0.305382 0.239298 0.258121 0.203644 0.214856 0.057894 0.042123</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">1.65671088e+00 -1.37108250e+00 -1.05287125e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61168156e+02 5.88799238e+00 1.40126963e+02 -1.94728704e+00 -4.32752872e+00 1.19965707e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.2819 -6.2229 -2.6370 -0.0007 -0.0006 -0.0003 9.8257 24.5388 32.2106</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">-4.8398 24.4591 31.9800 38.6613 49.4848 59.3510 66.4797 74.9102 80.3417 98.8050 108.6630 129.5246 171.1512 186.4559 200.8962 210.0522 233.3804 245.3924 278.6696 313.4068 320.3594 338.5238 389.2379 398.5035 435.6684 446.9200 504.0289 531.8260 565.6884 606.3885 636.9914 670.1716 686.7717 724.0733 747.6679 769.5773 789.2130 802.9002 814.0197 820.7155 839.7564 891.0925 892.6681 993.4785 1004.2913 1011.6357 1041.7401 1096.1272 1097.4960 1099.5982 1121.5566 1155.8197 1158.5378 1167.6533 1173.6874 1192.5051 1233.1289 1243.6124 1273.6908 1275.7131 1278.4815 1296.6342 1315.6975 1352.2912 1357.4192 1369.4246 1392.6499 1397.2587 1428.4007 1433.0863 1454.7911 1457.5614 1459.4228 1464.3330 1465.2089 1484.6747 1485.0605 1628.8762 1639.5075 2995.8473 2996.6363 3026.9734 3033.0416 3036.0767 3039.3797 3063.8474 3091.2729 3091.5737 3096.1850 3099.4696 3099.8418 3124.9299 3127.3625</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.8656 8.2184 5.3680 7.2131 4.4580 4.1940 6.7784 8.2048 5.1285 4.5008 5.2705 4.4420 4.6662 6.2084 2.7038 1.3856 3.1837 2.4480 2.3219 3.2528 2.4342 5.4286 6.5959 6.4077 4.5477 4.1620 5.8839 7.2681 5.9030 7.4553 3.6014 6.1063 5.2707 4.2786 8.1330 3.2023 3.1471 1.6738 1.5989 3.7874 3.0562 7.0881 2.8715 2.2660 2.5546 2.7031 2.7151 2.2187 2.2027 2.9906 2.8372 1.6755 1.7131 2.6226 4.1980 2.2713 2.5760 1.9563 1.4280 1.1300 1.2354 1.3270 1.5852 1.2710 1.3433 1.5116 1.2319 1.2229 4.8034 7.8690 1.1091 1.0980 1.0926 1.0614 1.0457 1.0531 1.0538 8.5067 10.1606 1.0361 1.0368 1.0681 1.0597 1.0742 1.0600 1.0867 1.0973 1.0970 1.1015 1.1028 1.1038 1.1060 1.1074</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0001 0.0029 0.0032 0.0064 0.0064 0.0087 0.0177 0.0271 0.0195 0.0259 0.0367 0.0439 0.0805 0.1272 0.0643 0.0360 0.1022 0.0869 0.1062 0.1882 0.1472 0.3665 0.5888 0.5995 0.5086 0.4898 0.8807 1.2112 1.1130 1.6152 0.8610 1.6159 1.4647 1.3216 2.6787 1.1174 1.1549 0.6357 0.6242 1.5030 1.2698 3.3161 1.3482 1.3177 1.5180 1.6299 1.7360 1.5706 1.5632 2.1305 2.1027 1.3188 1.3548 2.1067 3.4072 1.9030 2.3079 1.7826 1.3649 1.0835 1.1897 1.3145 1.6168 1.3694 1.4583 1.6702 1.4077 1.4067 5.7743 9.5218 1.3830 1.3744 1.3712 1.3410 1.3227 1.3677 1.3692 13.2980 16.0915 5.4790 5.4856 5.7662 5.7435 5.8337 5.7693 6.0103 6.1778 6.1774 6.2214 6.2418 6.2494 6.3632 6.3813</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.4901 0.1103 0.1910 0.7562 0.7047 1.3368 1.0037 0.4742 0.2886 0.2743 1.4294 1.4712 2.4132 5.3941 10.5608 5.4752 4.4633 0.8792 6.4338 3.2980 0.4154 29.3327 4.5085 1.0186 12.3044 1.7171 8.1741 7.1418 9.6019 5.2830 3.2042 3.6092 4.4222 7.3817 29.0127 53.7517 7.1968 12.7716 14.3872 4.3193 6.7267 3.1092 0.6433 25.1729 29.5502 89.6580 151.6620 34.2911 26.1780 59.0412 328.2668 15.2849 14.0800 80.6103 164.0614 40.1851 57.6069 11.7692 39.0308 7.6026 39.2963 13.9584 65.0854 1.5738 10.6106 32.2187 21.5582 20.6700 177.2389 87.7384 6.6328 15.5957 14.0621 12.2745 14.5003 12.9028 28.3531 185.2519 149.1034 17.1240 10.9988 0.6507 30.2817 0.7791 20.0441 61.5497 28.5693 30.4890 1.1390 2.8519 0.4631 20.8875 25.6900</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.12 -0.11 -0.02 -0.02 -0.03 0.01 -0.10 0.16 0.15 0.04 0.08 -0.09 0.01 0.00 0.05 -0.03 0.03 0.03 0.00 0.00 0.04 0.00 -0.02 0.01 0.00 0.00 0.04 -0.01 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.00 0.03 0.05 0.01 0.02 -0.03 0.10 -0.08 0.04 0.00 -0.01 -0.01 -0.09 0.01 -0.24 0.02 -0.07 -0.09 -0.03 0.00 0.01 -0.03 -0.01 0.03 -0.04 -0.01 0.00 0.00 -0.02 0.02 0.30 -0.25 0.04 0.04 0.03 0.28 0.01 0.07 -0.02 -0.03 -0.03 0.05 -0.29 0.17 -0.23 -0.02 -0.08 -0.48 -0.10 0.03 -0.22 0.01 -0.15 -0.08 0.05 -0.05 -0.15 0.03 -0.06 -0.11 -0.01 -0.06 0.05 0.03 0.05 -0.09 0.00 -0.01 0.05 -0.04 -0.10 0.05 -0.02 -0.03 -0.08 -0.24 0.07 -0.06 0.37 0.03 0.28 -0.01 0.00 -0.16 0.12 -0.02 0.07 -0.10 0.01 -0.08 -0.01 -0.06 0.01 -0.01 -0.06 0.01 -0.02 -0.07 0.01 -0.01 -0.04 0.04 -0.01 -0.04 -0.01 -0.02 -0.04 0.09 0.05 0.11 -0.14 -0.03 0.01 0.06 -0.08 0.22 -0.11 -0.01 -0.05 0.02 -0.01 -0.05 0.00 -0.02 -0.07 0.01 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="33">15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">278.07502</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">4328.73847 6080.45851 9179.70181</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99609 0.08833 0.00285 -0.08833 0.99609 -5.6E-4 -0.00289 3.1E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02001 0.01424 0.00944</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.41692 0.29681 0.19660</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">637898.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="92">35.19 46.01 55.62 71.20 85.39 95.65 107.78 115.59 142.16 156.34 186.36 246.25 268.27 289.04 302.22 335.78 353.06 400.94 450.92 460.93 487.06 560.03 573.36 626.83 643.02 725.18 765.18 813.90 872.46 916.49 964.23 988.11 1041.78 1075.73 1107.25 1135.50 1155.19 1171.19 1180.83 1208.22 1282.08 1284.35 1429.39 1444.95 1455.52 1498.83 1577.08 1579.05 1582.07 1613.67 1662.96 1666.88 1679.99 1688.67 1715.75 1774.20 1789.28 1832.55 1835.46 1839.45 1865.57 1892.99 1945.64 1953.02 1970.29 2003.71 2010.34 2055.15 2061.89 2093.12 2097.10 2099.78 2106.85 2108.11 2136.11 2136.67 2343.59 2358.88 4310.35 4311.49 4355.13 4363.86 4368.23 4372.98 4408.19 4447.65 4448.08 4454.71 4459.44 4459.98 4496.07 4499.57</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.242963</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.263087</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.264031</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.191267</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1060.992163</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1060.972038</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1060.971094</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1061.043858</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">165.090</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">70.775</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">153.145</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.767</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.846</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">163.312</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">64.813</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">76.532</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.235</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.703</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.327</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.838</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.479</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.255</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.020</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.883</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.478</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.293</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.423</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.263</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.125</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.043</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.853</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.763</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.542</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.344</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.308</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.219</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.493</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.003</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.473</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.968</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.392</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.840</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.368</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.805</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.241</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.648</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.180</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.583</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.105</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.513</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.018</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.439</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-87.976711</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-202.573862</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">23.778156</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">54.751228</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.591627e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.772048</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">20.198388</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.182263e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.260698</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.020960</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.556429e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.745410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.531879</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
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