<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C6-84</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">WTGUO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">wamser cis sm 631g</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H18O10Rh2)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H18O10Rh2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(ts,modredundant,noeigen,recalc=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">rb3lyp/genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">em=gd3</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Rh"
                        id="a1"
                        x3="0.27666"
                        y3="0.06972"
                        z3="0.07656"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.77287"
                        y3="0.54083"
                        z3="0.28295"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.00401"
                        y3="1.92963"
                        z3="-0.2449"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.27235"
                        y3="1.84281"
                        z3="-1.56963"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.82366"
                        y3="3.03391"
                        z3="-2.15491"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.1177"
                        y3="3.86594"
                        z3="-2.07953"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.7520"
                        y3="3.29654"
                        z3="-1.64209"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.01558"
                        y3="2.78225"
                        z3="-3.19848"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.03148"
                        y3="2.97834"
                        z3="0.3694"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.51043"
                        y3="0.21746"
                        z3="1.48434"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36145"
                        y3="-0.9218"
                        z3="2.20211"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.94191"
                        y3="-1.08659"
                        z3="3.10605"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.62075"
                        y3="-1.66406"
                        z3="1.93319"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.25486"
                        y3="0.94191"
                        z3="1.82017"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.13537"
                        y3="-0.32646"
                        z3="-1.96509"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.20242"
                        y3="-0.62056"
                        z3="-2.59511"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.37439"
                        y3="-0.7345"
                        z3="-2.15231"/>
                  <atom elementType="Rh"
                        id="a18"
                        x3="2.71666"
                        y3="-0.39332"
                        z3="-0.12172"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.27875"
                        y3="-2.38943"
                        z3="0.29688"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.08274"
                        y3="-2.71227"
                        z3="0.49939"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.04085"
                        y3="-1.97716"
                        z3="0.47493"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.89543"
                        y3="-3.7737"
                        z3="0.72722"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.97682"
                        y3="1.62571"
                        z3="-0.52396"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.95755"
                        y3="2.36454"
                        z3="-0.54218"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.74211"
                        y3="2.05424"
                        z3="-0.33717"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.13173"
                        y3="3.4285"
                        z3="-0.76433"/>
                  <atom elementType="O"
                        id="a27"
                        x3="2.84814"
                        y3="-0.00572"
                        z3="1.91799"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.79329"
                        y3="0.29528"
                        z3="2.53911"/>
                  <atom elementType="O"
                        id="a29"
                        x3="0.60638"
                        y3="0.40403"
                        z3="2.09743"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.90471"
                        y3="0.49123"
                        z3="3.61677"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.06845"
                        y3="-0.80145"
                        z3="-3.67293"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.33266"
                        y3="-0.13571"
                        z3="-1.10074"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.86662"
                        y3="-0.47565"
                        z3="-1.28457"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.44911"
                        y3="-1.77097"
                        z3="-1.03415"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.19335"
                        y3="-2.63503"
                        z3="-0.18022"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-4.33971"
                        y3="-2.19749"
                        z3="0.41233"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-5.02525"
                        y3="-0.91102"
                        z3="0.04631"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.06326"
                        y3="-1.14253"
                        z3="-0.23007"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.83055"
                        y3="-2.82183"
                        z3="1.15651"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.77344"
                        y3="-3.60022"
                        z3="0.08707"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.47433"
                        y3="-2.08335"
                        z3="-1.38475"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.31641"
                        y3="0.10458"
                        z3="-2.01661"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.45935"
                        y3="0.94293"
                        z3="-0.98155"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.81945"
                        y3="-0.38937"
                        z3="-2.05343"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.10469"
                        y3="-0.29669"
                        z3="0.95168"/>
               </atomArray>
               <bondArray/>
               <formula concise="C15H18O10Rh2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">545.9654999999999</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/C6H8.C5H6O2.4CHO2.2Rh/c1-2-4-6-5-3-1;1-3-4-5(6)7-2;4*2-1-3;;/h1-4H,5-6H2;3H,1H2,2H3;4*1H;;/q;;4*-2;2*+4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,33,36,32,37;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s34;s33;s32;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=H_13_cis_chair_CC_ketoneout.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=20GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(ts,modredundant,noeigen,recalc=10) freq rb3lyp/genecp em=gd3</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=120,26=3,38=1,71=10/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,116=1,124=31,140=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=5/2</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=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=3,71=10/3(3)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/9=1,25=1,44=-1/16</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,82=7,116=1,124=31,140=1/1,2,3</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">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">7/10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,11=1,18=20,26=3,71=10/3(-8)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/9=1,25=1,44=-1/16</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">wamser cis sm 631g</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H42        and O4         Dist= 3.39D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">The following ModRedundant input section has been read:</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">B       2      33 B</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 10 10 11 11 15 16 16 17 18 18 18 19 20 20 23 24 24 27 28 28 32 32 32 32 33 33 34 34 35 35 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 15 18 21 25 29 3 10 33 4 9 5 42 6 7 8 11 14 12 13 16 17 31 18 19 23 27 20 21 22 24 25 26 28 29 30 33 37 43 44 34 42 35 41 36 40 37 39 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">2.1131 2.0845 2.4915 2.0986 2.0799 2.0747 1.5036 1.4463 2.1649 1.3544 1.2157 1.4371 1.7953 1.0938 1.0926 1.0905 1.3547 1.0917 1.0868 1.0825 1.2736 1.258 1.1011 2.0873 2.086 2.0751 2.0804 1.2553 1.2754 1.1017 1.259 1.2711 1.1008 1.2606 1.2711 1.101 1.5161 1.5481 1.0926 1.0995 1.3838 1.0841 1.4247 1.082 1.3626 1.086 1.503 1.0884 1.0988 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">2 2 2 2 15 15 15 18 18 18 21 25 1 1 1 3 3 10 2 2 4 3 3 5 4 4 4 6 6 7 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 43 2 2 2 32 32 34 33 33 35 34 34 36 35 35 37 32 32 32 36 36 38 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">15 21 25 29 18 21 25 21 25 29 29 29 3 10 33 10 33 33 4 9 9 5 42 42 6 7 8 7 8 8 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 24 25 26 26 24 28 29 30 30 28 37 43 44 43 44 44 32 34 42 34 42 42 35 41 41 36 40 40 37 39 39 36 38 45 38 45 45 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">94.1456 95.1598 91.3612 91.3228 87.3125 89.5953 90.0962 86.7829 86.6942 87.2386 89.4338 90.2549 108.7082 121.7286 108.3384 114.8164 95.8446 103.8171 108.3374 128.5254 123.0282 114.9117 108.0855 133.7614 110.7814 109.5135 105.4258 109.4636 110.799 110.7992 124.8917 117.0583 118.0384 120.6265 121.3482 117.9097 118.1385 128.8535 114.8486 116.2974 118.7103 86.9739 87.4941 87.5573 87.0903 90.2511 89.4857 89.7023 90.0486 118.5873 128.8324 116.3061 114.8612 118.2972 118.1829 128.9438 116.2328 114.8234 118.6197 118.3394 129.0933 116.1102 114.7963 118.2346 114.2148 110.2864 105.743 111.2064 109.1711 105.7207 107.1854 98.9779 88.9234 118.6648 116.9122 118.0391 121.2374 118.9095 119.3239 120.3569 118.9851 120.2421 123.5512 119.5087 116.8612 113.8951 109.985 111.3121 108.1672 108.1425 104.9018 111.2562</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="10">A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">2 15 21 17 19 2 15 21 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">1 1 1 18 18 1 1 1 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="10">18 29 25 27 23 18 29 25 27 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="10">15 2 2 1 1 15 2 2 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="10">-1 -1 -1 -1 -1 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4581</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.4684</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.5209</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.0642</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.0514</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.0577</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5184</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8373</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2134</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0021</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="166">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="166">15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 33 33 33 33 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 15 18 29 16 20 20 2 15 18 29 2 18 21 25 1 1 10 10 33 33 1 1 3 3 33 33 1 1 1 3 3 3 10 10 10 2 2 9 9 3 3 3 42 42 42 3 5 2 2 14 14 1 1 15 31 16 16 16 1 17 27 1 17 27 1 19 23 18 18 19 22 18 18 23 26 18 18 27 30 37 37 37 43 43 43 44 44 44 33 33 33 43 43 43 44 44 44 2 2 32 32 42 42 2 32 34 33 33 41 41 34 34 40 40 35 35 35 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="166">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 19 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 24 24 27 27 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="166">2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 15 15 15 15 29 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 27 23 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 4 4 4 4 5 5 5 5 5 5 42 42 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 24 24 25 25 28 28 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 42 42 42 35 35 35 35 36 36 36 36 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="166">3 10 33 3 10 33 3 10 33 3 10 33 17 19 23 27 17 19 23 27 17 19 23 27 16 16 16 16 28 17 19 23 27 17 19 23 27 17 19 23 27 17 19 23 27 20 20 20 20 28 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 32 34 42 32 34 42 32 34 42 5 42 5 42 6 7 8 6 7 8 33 33 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 1 25 26 1 1 29 30 1 1 2 34 42 2 34 42 2 34 42 36 38 45 36 38 45 36 38 45 35 41 35 41 35 41 4 4 4 36 40 36 40 37 39 37 39 32 38 45 32 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="166">-77.6596 145.423 25.3732 -167.6272 55.4555 -64.5944 12.5355 -124.3818 115.5683 102.822 -34.0954 -154.1452 -77.6687 -167.9869 11.9533 102.2106 146.5512 56.2331 -123.8267 -33.5695 25.4814 -64.8367 115.1034 -154.6393 177.0566 -1.0011 -87.7994 85.6849 -0.3893 0.4763 -89.908 90.09 -179.7371 90.2217 -0.1626 179.8353 -89.9917 -89.7755 179.8402 -0.1619 90.0111 179.8093 89.425 -90.5771 -0.4041 -177.9596 87.9144 0.5834 -86.6825 0.2231 -0.2289 0.9637 178.9568 -86.8941 0.4084 87.6276 -177.4419 0.6035 87.4099 -86.0744 88.8163 -94.9403 -130.9812 45.2622 -22.8117 153.4317 -38.8613 142.4056 -173.3994 7.8674 83.3471 -95.386 179.2354 55.3736 -62.8569 -68.8266 167.3117 49.0812 48.5381 -75.3237 166.4458 165.9027 3.3645 -10.5923 -173.1305 62.3515 -58.4856 -177.7339 -140.9114 98.2515 -20.9969 43.92 -113.9431 178.9848 2.976 -2.2934 -178.3022 1.3176 -178.9406 -0.7327 179.5286 -0.1162 87.3611 -87.6972 -0.2056 -87.1655 86.895 -0.0285 86.9645 -87.1141 0.3447 -87.1613 87.8964 0.8147 -179.3936 -1.0136 179.1921 0.4056 -179.6656 -0.6079 179.4624 0.051 179.8979 -0.5502 179.6012 -76.9661 33.8419 -174.7207 49.1266 159.9346 -48.6279 162.9756 -86.2165 65.221 -22.6409 -144.2413 99.9348 -148.2513 90.1482 -25.6757 95.4793 -26.1211 -141.945 92.2916 -79.3075 -23.0035 165.3973 -174.1198 14.281 -46.58 62.1959 -146.1835 -0.074 -172.6911 171.491 -1.1261 10.9027 -172.4337 -176.5734 0.0902 1.6231 124.2256 -122.6742 -175.1222 -52.5197 60.5805</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="166">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 270</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="129">-0.00509 0.00053 0.00101 0.00125 0.00289 0.00447 0.00526 0.00621 0.00656 0.00715 0.00800 0.00818 0.00848 0.00964 0.01124 0.01176 0.01198 0.01369 0.01424 0.01672 0.01802 0.02072 0.02177 0.02430 0.02547 0.02826 0.02999 0.03231 0.03282 0.03498 0.03597 0.03719 0.04025 0.04201 0.04541 0.04711 0.05086 0.05271 0.05512 0.05606 0.05760 0.05847 0.06103 0.06302 0.06398 0.06579 0.06593 0.06965 0.07118 0.07211 0.07368 0.07630 0.07914 0.08204 0.08527 0.08806 0.09003 0.09098 0.09962 0.10264 0.10500 0.10684 0.10747 0.10938 0.11300 0.11479 0.12049 0.12255 0.12365 0.12608 0.13053 0.13279 0.14281 0.14310 0.14378 0.14404 0.14641 0.15353 0.16232 0.17747 0.18546 0.18725 0.18842 0.20396 0.20511 0.20779 0.20950 0.21706 0.22177 0.23083 0.25458 0.26517 0.26859 0.28330 0.29278 0.32526 0.32750 0.32867 0.32888 0.33003 0.33116 0.33915 0.34101 0.34375 0.34522 0.34765 0.34991 0.35217 0.35906 0.36184 0.36279 0.36574 0.37283 0.37582 0.37827 0.38858 0.43484 0.45754 0.51751 0.51860 0.51950 0.52196 0.55412 0.58588 0.58841 0.62783 0.63326 0.64216 0.84442</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">1.067518947e-11</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00008733 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="318">4.01021 3.94827 4.71121 3.96548 3.93101 3.91496 2.84318 2.74684 3.94017 2.54638 2.30160 2.71262 4.15786 2.06454 2.06699 2.06090 2.55436 2.06176 2.05385 2.04598 2.40693 2.37647 2.08162 3.94865 3.94314 3.92296 3.92893 2.37187 2.41006 2.08193 2.37913 2.40182 2.08037 2.38283 2.40168 2.08018 2.87240 2.92210 2.06656 2.07760 2.62771 2.04753 2.68738 2.04538 2.57620 2.05205 2.83753 2.05671 2.07639 2.07271 1.64306 1.65447 1.60079 1.59457 1.52318 1.55528 1.58029 1.51425 1.51365 1.52274 1.56617 1.57059 1.90281 2.09889 1.89023 1.95711 1.72868 1.84694 2.01140 2.12269 2.14594 2.00644 1.63118 2.62797 1.91078 1.93598 1.84026 1.91000 1.93333 1.93271 2.19298 2.02342 2.06678 2.10314 2.12278 2.05554 2.06073 2.25021 2.00453 2.02844 2.07215 1.51820 1.52666 1.52689 1.51901 1.57229 1.56796 1.56737 1.56638 2.06981 2.24861 2.02992 2.00465 2.06536 2.06362 2.25077 2.02842 2.00399 2.06980 2.06577 2.25282 2.02688 2.00349 2.06440 1.98770 1.93407 1.85121 1.92947 1.90478 1.84958 1.87791 1.76212 1.59434 2.05575 2.04060 2.02972 2.11940 2.07134 2.08401 2.09757 2.07919 2.09957 2.15815 2.08466 2.03965 1.98429 1.92142 1.94182 1.89180 1.88416 1.83348 1.95506 3.16624 3.23763 3.25527 3.03721 3.05355 3.11469 3.12940 3.13944 3.14427 3.13830 -1.43166 2.55654 0.43254 -2.99292 0.99529 -1.12871 0.15082 -2.14416 2.01503 1.72212 -0.57286 -2.69686 -1.42312 -2.99673 0.14717 1.71710 2.58149 1.00789 -2.13140 -0.56147 0.44360 -1.13001 2.01390 -2.69937 3.09192 -0.02276 -1.53769 1.49036 -0.01661 0.01586 -1.55876 1.58613 -3.12841 1.57379 -0.00083 -3.13913 -1.57048 -1.56718 3.14139 0.00309 1.57173 -3.14052 1.56805 -1.57025 -0.00160 -3.11012 1.53105 0.00707 -1.51586 -0.01630 -0.00401 -0.00126 3.10887 -1.53093 -0.00838 1.51430 -3.10857 0.00582 1.52022 -1.50778 1.23584 -1.82293 -2.67901 0.54541 -0.73694 2.48748 -0.72103 2.41710 -2.99241 0.14573 1.42399 -1.72106 -3.10811 1.01041 -1.03377 -1.12547 2.99305 0.94887 0.90278 -1.26189 2.97712 -2.89839 0.38040 0.15915 -2.84525 1.05459 -1.05499 3.13513 -2.36856 1.80504 -0.28802 0.44020 -2.44627 3.11495 0.03788 -0.02311 -3.10018 0.01926 -3.12562 0.00034 -3.13793 -0.01466 1.51186 -1.54164 -0.00523 -1.52331 1.51388 0.00113 1.51941 -1.51802 -0.00209 -1.52886 1.52497 0.01374 -3.13132 -0.01473 3.13029 -0.00910 3.13480 0.01296 -3.13091 0.00819 -3.13666 -0.01016 3.13465 -1.33946 0.63480 -3.10012 0.84893 2.82319 -0.91173 2.84860 -1.46032 1.08794 -0.44825 -2.57454 1.68340 -2.63908 1.51782 -0.50743 1.61642 -0.50987 -2.53511 1.61753 -1.38390 -0.42017 2.86159 -2.97209 0.30966 -0.69550 1.23403 -2.49202 0.00081 -3.01571 3.00124 -0.01527 0.17971 -3.00397 -3.08842 0.01107 0.06517 2.20782 -2.09807 -3.03533 -0.89268 1.08462</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">0.000001 0.000000 0.000401 0.000087</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.588576e-10</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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 10 10 11 11 15 16 16 17 18 18 18 19 20 20 23 24 24 27 28 28 32 32 32 32 33 33 34 34 35 35 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 15 18 21 25 29 3 10 33 4 9 5 42 6 7 8 11 14 12 13 16 17 31 18 19 23 27 20 21 22 24 25 26 28 29 30 33 37 43 44 34 42 35 41 36 40 37 39 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">2.1221 2.0893 2.4931 2.0984 2.0802 2.0717 1.5045 1.4536 2.085 1.3475 1.218 1.4355 2.2002 1.0925 1.0938 1.0906 1.3517 1.091 1.0869 1.0827 1.2737 1.2576 1.1015 2.0895 2.0866 2.0759 2.0791 1.2551 1.2753 1.1017 1.259 1.271 1.1009 1.2609 1.2709 1.1008 1.52 1.5463 1.0936 1.0994 1.3905 1.0835 1.4221 1.0824 1.3633 1.0859 1.5016 1.0884 1.0988 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">2 2 2 2 15 15 15 18 18 18 21 25 1 1 1 3 3 10 2 2 4 3 3 5 4 4 4 6 6 7 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 43 2 2 2 32 32 34 33 33 35 34 34 36 35 35 37 32 32 32 36 36 38 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">15 21 25 29 18 21 25 21 25 29 29 29 3 10 33 10 33 33 4 9 9 5 42 42 6 7 8 7 8 8 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 24 25 26 26 24 28 29 30 30 28 37 43 44 43 44 44 32 34 42 34 42 42 35 41 41 36 40 40 37 39 39 36 38 45 38 45 45 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">94.1392 94.7946 91.7182 91.363 87.2719 89.1118 90.5436 86.7604 86.7257 87.2467 89.7336 89.9884 109.0232 120.2573 108.3028 112.1343 99.046 105.8213 115.2442 121.6219 122.9534 114.961 93.4595 150.5711 109.4798 110.9237 105.4391 109.435 110.7716 110.7361 125.6481 115.9337 118.4179 120.5013 121.6259 117.7738 118.0711 128.9275 114.8511 116.2212 118.7254 86.9862 87.471 87.4841 87.0329 90.086 89.8373 89.8034 89.7471 118.5918 128.836 116.3057 114.858 118.3363 118.2366 128.9597 116.2201 114.8201 118.5907 118.36 129.0769 116.1316 114.7912 118.2814 113.8867 110.8142 106.0663 110.5507 109.1358 105.973 107.5965 100.9631 91.35 117.7857 116.9173 116.2936 121.4325 118.6787 119.4048 120.1819 119.1291 120.2968 123.6529 119.4424 116.8634 113.6917 110.0893 111.258 108.3918 107.9543 105.0506 112.0184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="9">A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">2 15 21 17 19 2 15 21 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">1 1 1 18 18 1 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">18 29 25 27 23 18 29 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="9">15 2 2 1 1 15 2 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="9">-1 -1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4112</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.5022</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.5128</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.0192</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.9551</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.458</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3011</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8762</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1535</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="165">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="165">15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 33 33 33 33 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 15 18 29 16 20 20 2 15 18 29 2 18 21 25 1 1 10 10 33 33 1 1 3 3 33 33 1 1 1 3 3 3 10 10 10 2 2 9 9 3 3 3 42 42 42 3 5 2 2 14 14 1 1 15 31 16 16 16 1 17 27 1 17 27 1 19 23 18 18 19 22 18 18 23 26 18 18 27 30 37 37 37 43 43 43 44 44 44 33 33 33 43 43 43 44 44 44 2 2 32 32 42 42 2 32 34 33 33 41 41 34 34 40 40 35 35 35 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="165">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 19 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 24 24 27 27 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="165">2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 15 15 15 15 29 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 27 23 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 4 4 4 4 5 5 5 5 5 5 42 42 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 24 24 25 25 28 28 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 42 42 42 35 35 35 35 36 36 36 36 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="165">3 10 33 3 10 33 3 10 33 3 10 33 17 19 23 27 17 19 23 27 17 19 23 27 16 16 16 16 28 17 19 23 27 17 19 23 27 17 19 23 27 17 19 23 27 20 20 20 20 28 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 32 34 42 32 34 42 32 34 42 5 42 5 42 6 7 8 6 7 8 33 33 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 1 25 26 1 1 29 30 1 1 2 34 42 2 34 42 2 34 42 36 38 45 36 38 45 36 38 45 35 41 35 41 35 41 4 4 4 36 40 36 40 37 39 37 39 32 38 45 32 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="165">-82.0238 146.4831 24.7872 -171.478 57.029 -64.667 8.6458 -122.8472 115.4568 98.6751 -32.8179 -154.5139 -81.5325 -171.6938 8.4387 98.3889 147.9147 57.7534 -122.1141 -32.1639 25.4225 -64.7389 115.3936 -154.6561 177.1516 -1.3064 -88.1052 85.3895 -0.9555 0.9106 -89.3088 90.8801 -179.2429 90.1745 -0.0449 -179.8561 -89.979 -89.7907 179.9899 0.1788 90.0558 -179.9367 89.8439 -89.9672 -0.0902 -178.2003 87.7201 0.4026 -86.8548 -0.9381 -0.2349 -0.0769 178.1241 -87.7183 -0.4821 86.7608 -178.1095 0.3314 87.1009 -86.3911 70.806 -104.4488 -153.4984 31.2468 -42.2266 142.5186 -41.311 138.4913 -171.4514 8.351 81.5899 -98.6078 -178.0839 57.8896 -59.2329 -64.4867 171.4868 54.3642 51.7232 -72.3033 170.5741 -166.0659 21.799 9.1185 -163.0165 60.4239 -60.4466 179.6298 -135.7165 103.4131 -16.5105 25.2157 -140.1597 178.4734 2.1709 -1.3245 -177.627 1.1043 -179.0839 0.0211 -179.7886 -0.8424 86.6206 -88.3315 -0.3026 -87.2821 86.7361 0.0627 87.0532 -86.9784 -0.1215 -87.5993 87.3723 0.7892 -179.4091 -0.8428 179.3531 -0.5204 179.6117 0.7438 -179.3868 0.4704 -179.7162 -0.5815 179.603 -76.7463 36.3718 -177.6256 48.6394 161.7575 -52.2399 163.212 -83.6699 62.3327 -25.6816 -147.5086 96.4534 -151.207 86.966 -29.0719 92.6153 -29.2117 -145.2496 92.6767 -79.2918 -24.0756 163.9559 -170.2881 17.7434 -39.8465 70.7083 -142.7803 0.0477 -172.7857 171.9591 -0.8742 10.2978 -172.1146 -176.9531 0.6344 3.7319 126.4964 -120.2128 -173.9131 -51.1486</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="165">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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>
                           </list>
                        </list>
                     </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="Rh"
                                 id="a1"
                                 x3="0.276656"
                                 y3="0.069719"
                                 z3="0.076562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.772867"
                                 y3="0.540832"
                                 z3="0.282945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.004015"
                                 y3="1.929627"
                                 z3="-0.244899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.272347"
                                 y3="1.842811"
                                 z3="-1.569629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.823661"
                                 y3="3.033911"
                                 z3="-2.154913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-2.117696"
                                 y3="3.865936"
                                 z3="-2.079534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-3.752002"
                                 y3="3.296544"
                                 z3="-1.642089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.015585"
                                 y3="2.782255"
                                 z3="-3.198479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.031482"
                                 y3="2.978335"
                                 z3="0.369403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.510433"
                                 y3="0.217462"
                                 z3="1.484336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.361446"
                                 y3="-0.921803"
                                 z3="2.202108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.941906"
                                 y3="-1.086594"
                                 z3="3.10605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.620745"
                                 y3="-1.664062"
                                 z3="1.93319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.254859"
                                 y3="0.94191"
                                 z3="1.820165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.135366"
                                 y3="-0.326456"
                                 z3="-1.965091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.202422"
                                 y3="-0.620563"
                                 z3="-2.595109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.374388"
                                 y3="-0.734496"
                                 z3="-2.152312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a18"
                                 x3="2.716659"
                                 y3="-0.393318"
                                 z3="-0.12172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.278748"
                                 y3="-2.38943"
                                 z3="0.296875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.08274"
                                 y3="-2.712268"
                                 z3="0.499392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="0.04085"
                                 y3="-1.977156"
                                 z3="0.474934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.895429"
                                 y3="-3.773704"
                                 z3="0.727223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.976815"
                                 y3="1.625714"
                                 z3="-0.523955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.95755"
                                 y3="2.364538"
                                 z3="-0.542178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.742106"
                                 y3="2.054241"
                                 z3="-0.337172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.131735"
                                 y3="3.428495"
                                 z3="-0.764332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.848137"
                                 y3="-0.005719"
                                 z3="1.917991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.793289"
                                 y3="0.295277"
                                 z3="2.539113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a29"
                                 x3="0.606379"
                                 y3="0.404025"
                                 z3="2.09743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.904707"
                                 y3="0.491229"
                                 z3="3.616773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.068445"
                                 y3="-0.801449"
                                 z3="-3.672926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.332657"
                                 y3="-0.135707"
                                 z3="-1.10074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.866615"
                                 y3="-0.475651"
                                 z3="-1.284572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.449114"
                                 y3="-1.770965"
                                 z3="-1.034154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.193346"
                                 y3="-2.635032"
                                 z3="-0.180218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-4.339714"
                                 y3="-2.197487"
                                 z3="0.412333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-5.02525"
                                 y3="-0.911023"
                                 z3="0.046312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.063262"
                                 y3="-1.14253"
                                 z3="-0.23007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.830548"
                                 y3="-2.821825"
                                 z3="1.156512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.773442"
                                 y3="-3.600218"
                                 z3="0.087072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.474327"
                                 y3="-2.083347"
                                 z3="-1.384754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.316412"
                                 y3="0.104579"
                                 z3="-2.01661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.459349"
                                 y3="0.94293"
                                 z3="-0.98155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.819451"
                                 y3="-0.389372"
                                 z3="-2.053428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.104689"
                                 y3="-0.296687"
                                 z3="0.951682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C15H18O10Rh2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">545.9654999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8.C5H6O2.4CHO2.2Rh/c1-2-4-6-5-3-1;1-3-4-5(6)7-2;4*2-1-3;;/h1-4H,5-6H2;3H,1H2,2H3;4*1H;;/q;;4*-2;2*+4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,33,36,32,37;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s34;s33;s32;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.113075 0.000000 2.960415 1.503596 0.000000 3.514429 2.318762 1.354418 0.000000 4.835068 3.641808 2.353597 1.437089 0.000000 4.979250 4.093474 2.669850 2.092117 1.093771 0.000000 5.440243 3.900856 2.622224 2.075565 1.092603 1.785083 0.000000 5.377973 4.323035 3.236337 2.021908 1.090502 1.797945 1.796985 0.000000 3.724689 2.452709 1.215693 2.259928 2.646282 2.606254 2.665997 3.706303 0.000000 3.125943 1.446344 2.485603 3.467729 4.612443 5.115347 4.560347 5.363030 3.015774 0.000000 3.529964 2.483730 3.774421 4.677288 5.902961 6.427621 5.874176 6.581358 4.321894 1.354739 0.000000 4.568807 3.461949 4.605007 5.558029 6.683582 7.217836 6.512524 7.397331 4.984151 2.125250 1.086831 0.000000 3.170677 2.758262 4.219664 4.999248 6.342755 6.850532 6.475530 6.931763 4.915892 2.129119 1.082545 1.858638 0.000000 4.033915 2.172604 2.608579 3.642479 4.512610 5.005070 4.216474 5.350785 2.783593 1.091685 2.101783 2.422038 3.078018 0.000000 2.084530 3.073631 3.553297 3.264842 4.481511 4.760833 5.323729 4.594977 4.589851 4.381169 4.894288 5.980291 4.479923 5.237417 0.000000 2.910560 4.299346 4.723155 4.381077 5.455117 5.605147 6.387354 5.452963 5.674375 5.579377 5.983744 7.063700 5.437339 6.465549 1.273589 0.000000 3.164668 4.975607 5.468655 5.345482 6.420328 6.430247 7.351344 6.520261 6.289344 6.163839 6.436162 7.485808 5.789344 7.090792 2.283587 1.257996 0.000000 2.491452 4.603502 5.262700 5.655695 6.824582 6.733889 7.600669 7.239428 5.844150 5.502269 5.609512 6.551220 4.964929 6.419718 3.172627 2.908987 2.087308 0.000000 3.178730 5.000221 6.106540 6.489080 7.839545 8.006600 8.512333 8.184973 6.884493 5.580520 5.226399 6.069932 4.290656 6.636192 3.737170 3.556816 2.957443 2.086013 0.000000 2.927116 4.334051 5.623986 6.023803 7.438002 7.756701 8.004154 7.788472 6.488316 4.739654 4.238800 5.063127 3.234709 5.823420 3.558552 3.737043 3.551263 2.903963 1.255258 0.000000 2.098571 3.109131 4.467951 4.911544 6.342894 6.732485 6.832234 6.744460 5.372392 3.513444 3.141326 4.075869 2.232809 4.603509 2.947451 3.551726 3.727201 3.166148 2.282512 1.275352 0.000000 3.946915 5.092387 6.471459 6.845113 8.275383 8.678761 8.786390 8.584157 7.367827 5.301181 4.573386 5.254000 3.498010 6.376239 4.439569 4.590690 4.440251 3.932505 2.003743 1.101653 2.005378 0.000000 3.173736 4.938374 4.997890 5.356703 6.187776 5.778621 7.022739 6.663296 5.264096 6.010516 6.512933 7.454181 6.164231 6.693000 3.736532 3.533258 2.930027 2.075082 4.157216 4.842814 4.753771 5.920416 0.000000 2.911089 4.233526 3.996438 4.384049 5.090084 4.607091 5.888754 5.653538 4.137644 5.355331 6.081519 7.016021 5.929693 5.896927 3.547744 3.700753 3.517143 2.891159 4.838118 5.255865 4.853716 6.357476 1.259005 0.000000 2.079939 3.000007 2.750495 3.263522 4.120514 3.807431 4.841810 4.778841 3.007655 4.155798 4.993678 5.940755 4.956146 4.676228 2.947197 3.530545 3.706229 3.152114 4.744417 4.851338 4.171743 5.926330 2.283079 1.271069 0.000000 3.928078 4.968028 4.429542 4.749614 5.161915 4.469762 5.950313 5.730410 4.338245 6.075933 6.921960 7.817143 6.876908 6.471331 4.418933 4.539850 4.394982 3.919355 5.915744 6.356600 5.926942 7.458208 2.005483 1.100771 2.000527 0.000000 3.163711 4.932116 5.653940 6.465285 7.615589 7.458513 8.193957 8.266456 5.925655 5.380719 5.297140 6.008691 4.766680 6.176903 4.747665 4.842983 4.162081 2.080370 2.938418 3.529087 3.721537 4.407801 2.939597 3.530396 3.710062 4.416097 0.000000 2.900898 4.227063 4.984109 5.983813 7.130935 7.026899 7.565732 7.888617 5.151244 4.431775 4.342428 4.965184 3.982685 5.139924 4.839743 5.248631 4.838138 2.899450 3.531424 3.702792 3.534944 4.543754 3.543047 3.715263 3.531566 4.565561 1.260593 0.000000 2.074701 2.995310 3.824673 4.878984 6.063324 6.070621 6.430097 6.842605 4.070806 3.182013 3.252194 3.978641 3.043689 3.908370 4.154459 4.839935 4.741560 3.164437 3.720512 3.534392 2.936382 4.406182 3.739405 3.554828 2.944303 4.434390 2.285950 1.271088 0.000000 3.919351 4.964013 5.679754 6.795095 7.882579 7.747018 8.217285 8.712389 5.676680 4.910774 4.711475 5.122501 4.461899 5.481974 5.912392 6.349548 5.916531 3.926579 4.411329 4.544897 4.408859 5.249552 4.425167 4.561683 4.407758 5.279503 2.005711 1.100982 2.000416 0.000000 3.929952 5.052097 5.352584 4.751511 5.671229 5.871530 6.644889 5.454111 6.343243 6.359552 6.804018 7.881544 6.277291 7.204464 2.003236 1.101072 2.005551 3.936273 4.443629 4.589082 4.432040 5.312772 4.410104 4.540437 4.403262 5.242417 5.921051 6.349617 5.913009 7.450508 0.000000 4.761723 2.987443 3.228102 2.894696 3.665355 4.677311 3.522863 3.827491 4.141737 3.182428 3.925866 4.531606 4.346846 3.294631 4.554856 5.753723 6.815336 7.121636 7.123431 6.206900 5.000125 6.626413 7.540800 6.791901 5.579617 7.389524 7.790599 7.138732 5.908780 7.845552 6.019240 0.000000 3.468467 2.164863 2.758688 2.410327 3.616125 4.476854 3.891167 3.781426 3.919579 2.876477 3.551223 4.433563 3.649453 3.435055 3.081762 4.277332 5.318655 5.703679 5.712993 4.876719 3.715337 5.392351 6.256193 5.647158 4.507858 6.363687 6.567773 6.076973 4.926810 6.908224 4.614659 1.516125 0.000000 3.471546 2.745262 3.809910 3.657507 4.948052 5.742587 5.267518 5.073165 4.969934 3.209423 3.346962 4.225222 3.082654 4.019459 3.103673 4.134455 5.058727 5.423620 4.950436 3.963812 2.918867 4.277777 6.421716 6.063259 5.030096 6.934794 6.316021 5.919086 4.886045 6.760503 4.502921 2.495243 1.383783 0.000000 4.407100 3.509757 4.717500 4.778052 6.014399 6.857624 6.134554 6.203909 5.758638 3.372511 3.050031 3.641489 2.807552 4.098760 4.426694 5.404864 6.204906 6.321144 5.498341 4.330444 3.364825 4.340288 7.506197 7.187381 6.123863 8.090985 6.914860 6.391244 5.372286 7.083840 5.807228 2.896898 2.447300 1.424675 0.000000 5.154012 3.755507 4.787537 4.952392 6.021353 6.921840 5.894949 6.291987 5.667355 3.213633 2.957061 3.231727 3.160750 3.607591 5.401781 6.499744 7.334638 7.302920 6.622251 5.447530 4.386548 5.476343 8.308134 7.834456 6.668121 8.655395 7.663945 6.953473 5.837059 7.516011 6.920003 2.557416 2.830941 2.418391 1.362616 0.000000 5.391936 3.569576 4.157157 4.215844 5.025424 5.982677 4.709085 5.311094 4.918755 3.108970 3.426868 3.705826 3.964597 3.116761 5.569508 6.770921 7.721383 7.761019 7.456330 6.384145 5.194779 6.611582 8.413874 7.735316 6.496326 8.408983 8.143278 7.359463 6.136097 7.920783 7.139878 1.548072 2.573034 2.922907 2.525746 1.502971 0.000000 6.462053 4.637282 5.090762 5.007765 5.625184 6.638730 5.200106 5.788240 5.796219 4.172692 4.434823 4.568992 4.968666 4.054070 6.488395 7.658722 8.663454 8.812495 8.451128 7.352655 6.201114 7.500858 9.458992 8.759587 7.519564 9.398813 9.236858 8.453464 7.231404 8.997550 7.926591 2.183289 3.431509 3.755469 3.235192 2.120432 1.098841 0.000000 5.967483 4.628174 5.703467 5.977881 7.020169 7.909343 6.813946 7.325691 6.488157 3.837664 3.286308 3.221598 3.499497 4.133876 6.374290 7.437536 8.198558 8.030682 7.174122 5.950696 4.990845 5.820410 9.141088 8.709890 7.553912 9.551415 8.214165 7.450042 6.391526 7.898916 7.886920 3.543771 3.914135 3.402139 2.121832 1.088356 2.218472 2.502444 0.000000 4.771965 4.264717 5.592978 5.711595 7.002905 7.801771 7.177249 7.182578 6.626280 4.073844 3.437590 3.932037 2.912999 4.885315 4.836327 5.646232 6.302964 6.361526 5.199485 3.978518 3.271851 3.728338 7.794176 7.639146 6.671729 8.613272 6.919165 6.484013 5.612369 7.147294 6.060593 3.980563 3.413650 2.169909 1.085978 2.127594 3.507716 4.118704 2.445666 0.000000 3.136412 3.123566 4.205211 4.010702 5.347913 6.024169 5.847841 5.416563 5.385918 3.820853 3.873208 4.828522 3.347535 4.753313 2.452462 3.281719 4.149838 4.692102 4.123971 3.237922 2.401141 3.596317 5.857540 5.680792 4.809328 6.615815 5.823088 5.633107 4.758357 6.562133 3.653038 3.470449 2.129129 1.081995 2.170320 3.384227 4.003917 4.824599 4.274062 2.480901 0.000000 3.332654 2.402855 2.562685 1.795323 2.976141 3.767128 3.519918 3.009253 3.746027 3.508135 4.342012 5.296393 4.383259 4.037654 2.489912 3.639050 4.767186 5.400955 5.717324 5.081253 4.012243 5.734599 5.706148 5.054514 3.997027 5.692331 6.493521 6.138454 5.055462 7.049989 3.875761 2.227510 1.084099 2.121437 3.412743 3.910629 3.553153 4.334269 4.995340 4.284842 2.428038 0.000000 4.930704 2.996300 2.746796 2.436924 2.902491 3.902931 2.544828 3.222164 3.444196 3.225705 4.244303 4.809374 4.832162 3.049656 4.867248 6.091283 7.133330 7.349827 7.625021 6.802089 5.558780 7.337587 7.481452 6.587155 5.357739 7.047525 7.918751 7.204860 5.952490 7.864465 6.390843 1.092573 2.154297 3.377727 3.879009 3.437941 2.194057 2.736129 4.345397 4.962301 4.269811 2.523165 0.000000 5.542376 3.950391 4.071267 3.421175 3.963879 5.040616 3.859355 3.824172 4.998433 4.267972 4.943163 5.534574 5.267796 4.384630 4.956004 6.050605 7.202792 7.779747 7.740064 6.837294 5.704051 7.200387 8.196440 7.469648 6.312503 8.034729 8.643568 8.080130 6.877407 8.839736 6.120449 1.099513 2.100512 2.926810 3.346061 3.095061 2.173334 2.332155 4.027489 4.367771 3.808744 2.551577 1.747462 0.000000 5.464335 3.499955 4.000307 4.353920 5.093810 5.952968 4.633435 5.573874 4.528733 2.697820 3.078915 3.153234 3.869230 2.389614 5.997218 7.243222 8.109442 7.895253 7.702174 6.657618 5.433952 6.938404 8.437051 7.693436 6.432186 8.317903 8.016599 7.102989 5.866859 7.540236 7.729771 2.198723 3.168885 3.628928 3.225258 2.118755 1.097002 1.740934 2.548221 4.134680 4.672324 4.092219 2.385477 3.020039 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H18O10Rh2</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="Rh"
                                 id="a1"
                                 x3="0.328162"
                                 y3="0.058841"
                                 z3="0.189214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.71352"
                                 y3="0.348392"
                                 z3="0.650496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.002741"
                                 y3="1.823906"
                                 z3="0.653426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.349694"
                                 y3="2.192618"
                                 z3="-0.602808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.958182"
                                 y3="3.490391"
                                 z3="-0.706492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-2.264842"
                                 y3="4.271215"
                                 z3="-0.381024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-3.858322"
                                 y3="3.521896"
                                 z3="-0.087997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.208604"
                                 y3="3.60992"
                                 z3="-1.761099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.012568"
                                 y3="2.591728"
                                 z3="1.595903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.370153"
                                 y3="-0.400999"
                                 z3="1.698904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.156072"
                                 y3="-1.711985"
                                 z3="1.964996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.677074"
                                 y3="-2.203277"
                                 z3="2.782547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.41921"
                                 y3="-2.28493"
                                 z3="1.41666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.106312"
                                 y3="0.131854"
                                 z3="2.303811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.070122"
                                 y3="0.39193"
                                 z3="-1.852289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.102142"
                                 y3="0.377099"
                                 z3="-2.598442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.300888"
                                 y3="0.162207"
                                 z3="-2.283191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a18"
                                 x3="2.759867"
                                 y3="-0.210709"
                                 z3="-0.28141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.386251"
                                 y3="-2.243321"
                                 z3="-0.564872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.211165"
                                 y3="-2.662876"
                                 z3="-0.427691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="0.155967"
                                 y3="-2.006402"
                                 z3="-0.141119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.058269"
                                 y3="-3.743764"
                                 z3="-0.57582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.956655"
                                 y3="1.830745"
                                 z3="0.034352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.924346"
                                 y3="2.489412"
                                 z3="0.32691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.729777"
                                 y3="2.079981"
                                 z3="0.471783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.064441"
                                 y3="3.570176"
                                 z3="0.481895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.008159"
                                 y3="-0.551539"
                                 z3="1.755776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.987649"
                                 y3="-0.526685"
                                 z3="2.495395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a29"
                                 x3="0.774155"
                                 y3="-0.317622"
                                 z3="2.180131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.160866"
                                 y3="-0.713395"
                                 z3="3.566515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.906117"
                                 y3="0.577096"
                                 z3="-3.663306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.339661"
                                 y3="0.095637"
                                 z3="-0.751043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.88138"
                                 y3="-0.101661"
                                 z3="-1.115908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.424885"
                                 y3="-1.38588"
                                 z3="-1.355177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.099111"
                                 y3="-2.521277"
                                 z3="-0.820397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-4.215288"
                                 y3="-2.362144"
                                 z3="-0.055185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-4.946155"
                                 y3="-1.056498"
                                 z3="0.08638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.994516"
                                 y3="-1.21784"
                                 z3="-0.200602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.647877"
                                 y3="-3.224908"
                                 z3="0.44783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.645451"
                                 y3="-3.501998"
                                 z3="-0.928684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.467553"
                                 y3="-1.51857"
                                 z3="-1.841614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.387966"
                                 y3="0.717879"
                                 z3="-1.625973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.479283"
                                 y3="1.059739"
                                 z3="-0.256342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.878769"
                                 y3="0.170174"
                                 z3="-1.706415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.981852"
                                 y3="-0.798819"
                                 z3="1.152092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C15H18O10Rh2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">545.9654999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8.C5H6O2.4CHO2.2Rh/c1-2-4-6-5-3-1;1-3-4-5(6)7-2;4*2-1-3;;/h1-4H,5-6H2;3H,1H2,2H3;4*1H;;/q;;4*-2;2*+4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,33,36,32,37;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s34;s33;s32;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2743068 0.1341471 0.1197935</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-19.18540 -19.16224 -19.15914 -19.15697 -19.15387 -19.15377 -19.15312 -19.14972 -19.14892 -19.13618 -10.31279 -10.30907 -10.30544 -10.29939 -10.29867 -10.24346 -10.23657 -10.23140 -10.22399 -10.21804 -10.21704 -10.21241 -10.20931 -10.20363 -10.20294 -3.14467 -3.09159 -1.94622 -1.94442 -1.93751 -1.89971 -1.89942 -1.87482 -1.10476 -1.07940 -1.07433 -1.06960 -1.06738 -1.01365 -0.99778 -0.99301 -0.98771 -0.98605 -0.87692 -0.80939 -0.78040 -0.77920 -0.74738 -0.68604 -0.65348 -0.63058 -0.61162 -0.60392 -0.59344 -0.59123 -0.58839 -0.55340 -0.53848 -0.52148 -0.50947 -0.50316 -0.49608 -0.49381 -0.49250 -0.48740 -0.48470 -0.48048 -0.47567 -0.47426 -0.46798 -0.46633 -0.45874 -0.45448 -0.44932 -0.43424 -0.43034 -0.42727 -0.42309 -0.42177 -0.40898 -0.40404 -0.39721 -0.38715 -0.37310 -0.36875 -0.36199 -0.35450 -0.34791 -0.34687 -0.34173 -0.33052 -0.31927 -0.31790 -0.31502 -0.31420 -0.30823 -0.30664 -0.30292 -0.29878 -0.29725 -0.29513 -0.28504 -0.27369 -0.26731 -0.25751 -0.25594 -0.24766 -0.20815 -0.20496 -0.20297 -0.20212</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="319">-0.11544 -0.06002 -0.05812 -0.04076 -0.02370 0.00933 0.01171 0.01404 0.02266 0.02891 0.03147 0.03983 0.04450 0.04650 0.05325 0.06761 0.07116 0.07833 0.09757 0.10482 0.10861 0.11362 0.11808 0.13279 0.13672 0.14023 0.14254 0.14615 0.14888 0.15376 0.15798 0.16097 0.16799 0.17120 0.18431 0.18996 0.19698 0.20737 0.21267 0.22220 0.23131 0.24615 0.25419 0.26592 0.26903 0.27911 0.29213 0.30242 0.31196 0.31424 0.32298 0.33654 0.34564 0.34913 0.35900 0.36459 0.36799 0.38291 0.38665 0.39163 0.39573 0.40300 0.41680 0.43391 0.45351 0.46155 0.47142 0.48978 0.49465 0.49703 0.50499 0.52142 0.52355 0.53619 0.54569 0.54887 0.56848 0.57156 0.57940 0.58054 0.58546 0.59053 0.59715 0.60305 0.60775 0.60881 0.61526 0.62253 0.62458 0.63423 0.64518 0.65303 0.67095 0.68465 0.68804 0.69715 0.70119 0.71650 0.72578 0.73998 0.74487 0.75642 0.77004 0.78031 0.79495 0.80059 0.80661 0.80908 0.82174 0.82476 0.82814 0.83153 0.83288 0.83734 0.84311 0.84431 0.85181 0.85385 0.85747 0.86076 0.86531 0.87154 0.87332 0.88327 0.88905 0.89791 0.91036 0.92150 0.92537 0.94103 0.95031 0.95349 0.97088 0.97758 0.98429 0.98972 0.99459 1.01101 1.01725 1.02460 1.04158 1.04571 1.05023 1.05530 1.06870 1.08101 1.08731 1.09306 1.10501 1.11036 1.12321 1.12701 1.14207 1.14478 1.14624 1.15233 1.16718 1.17745 1.18885 1.20559 1.20899 1.21279 1.22728 1.24762 1.25608 1.26839 1.29267 1.29484 1.30489 1.30947 1.33147 1.34534 1.35590 1.36730 1.38038 1.38574 1.40086 1.40196 1.42542 1.43633 1.44356 1.45580 1.46145 1.46483 1.46972 1.48011 1.48615 1.49432 1.50177 1.51245 1.51977 1.52459 1.54104 1.56370 1.57289 1.59867 1.60781 1.62917 1.67082 1.68399 1.69494 1.69771 1.70122 1.71516 1.71599 1.71768 1.72179 1.73072 1.74646 1.75164 1.76188 1.76425 1.76902 1.77360 1.78214 1.79720 1.80643 1.80942 1.82007 1.82734 1.83395 1.83974 1.85785 1.86488 1.87033 1.87417 1.89739 1.90343 1.90679 1.90881 1.93414 1.94494 1.95301 1.95753 1.97108 1.98326 1.98441 2.01152 2.02743 2.03499 2.04223 2.05254 2.06439 2.08955 2.09149 2.11336 2.12480 2.13607 2.15590 2.16122 2.16728 2.17250 2.17933 2.19285 2.20204 2.20631 2.20914 2.21466 2.21681 2.22880 2.23707 2.24369 2.25406 2.27059 2.28023 2.29053 2.30741 2.31204 2.34038 2.35284 2.35869 2.36087 2.36269 2.37021 2.39062 2.41340 2.44966 2.45955 2.47249 2.49356 2.50881 2.53462 2.53733 2.55220 2.58112 2.58694 2.62312 2.63329 2.63879 2.65325 2.66494 2.67385 2.68019 2.68397 2.68569 2.71120 2.71450 2.80574 2.84199 2.88477 2.88895 2.89176 2.89329 2.90000 2.90513 2.90946 2.91124 2.91742 2.93693 3.01343 3.04971 3.06164 3.06352 3.09284 3.11591 3.14601 3.16171 5.84433 11.13607</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="45">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="45">Rh C C O C H H H O C C H H H O C O Rh O C O H O C O H O C O H H C C C C C C H H H H H H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="45">0.441557 -0.208407 0.634511 -0.452001 -0.214823 0.187177 0.159032 0.160555 -0.423273 -0.063401 -0.309127 0.152221 0.215133 0.150834 -0.469259 0.434567 -0.449038 0.488655 -0.443616 0.433428 -0.480361 0.134965 -0.455146 0.441524 -0.452042 0.144370 -0.455075 0.438810 -0.448376 0.141980 0.138179 -0.304287 -0.170338 -0.041701 -0.106381 -0.078502 -0.311354 0.166746 0.159181 0.154690 0.203955 0.255907 0.162785 0.163720 0.172029</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.9097 -2.6741 -1.7604</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.4140</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-169.2387 -165.6796 -178.1585</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.9432 6.1045 -8.7957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7869 5.3460 -7.1329 8.9432 6.1045 -8.7957</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.5721 2.5460 -9.5067 25.4346 -8.5291 9.5607 60.5707 -11.9673 -21.1412 22.9199</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6506.7802 -2657.4839 -1707.5371 21.8662 -48.1645 -19.0603 -54.1969 17.1522 -61.5651 -1524.4569 -1461.7301 -810.0640 -63.1269 38.8426 1.3953</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Rh"
                                 id="a1"
                                 x3="0.17045"
                                 y3="0.083383"
                                 z3="0.002296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.908931"
                                 y3="0.445031"
                                 z3="0.223053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.218298"
                                 y3="1.836962"
                                 z3="-0.257034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.132941"
                                 y3="2.017474"
                                 z3="-1.589645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.117247"
                                 y3="3.388221"
                                 z3="-2.015489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-1.252366"
                                 y3="3.894855"
                                 z3="-1.58089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-3.032456"
                                 y3="3.902944"
                                 z3="-1.709113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.039196"
                                 y3="3.353596"
                                 z3="-3.10272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.439465"
                                 y3="2.746736"
                                 z3="0.521946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.576881"
                                 y3="0.137011"
                                 z3="1.476774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.366005"
                                 y3="-0.964054"
                                 z3="2.231965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.896119"
                                 y3="-1.098617"
                                 z3="3.171178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.628306"
                                 y3="-1.707653"
                                 z3="1.957983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.305435"
                                 y3="0.87194"
                                 z3="1.822381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.024225"
                                 y3="-0.405561"
                                 z3="-2.023752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.0986"
                                 y3="-0.664991"
                                 z3="-2.656763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.280989"
                                 y3="-0.690989"
                                 z3="-2.229237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a18"
                                 x3="2.629817"
                                 y3="-0.263239"
                                 z3="-0.213918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.297051"
                                 y3="-2.265063"
                                 z3="0.271812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.121473"
                                 y3="-2.639993"
                                 z3="0.501621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="0.044083"
                                 y3="-1.958242"
                                 z3="0.470574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.990188"
                                 y3="-3.701881"
                                 z3="0.76415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.781415"
                                 y3="1.755235"
                                 z3="-0.674691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.726266"
                                 y3="2.441619"
                                 z3="-0.698617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.528736"
                                 y3="2.074048"
                                 z3="-0.483616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.845746"
                                 y3="3.509028"
                                 z3="-0.9401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.763563"
                                 y3="0.197934"
                                 z3="1.80897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.702599"
                                 y3="0.474788"
                                 z3="2.431601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a29"
                                 x3="0.507342"
                                 y3="0.511104"
                                 z3="2.001178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.816342"
                                 y3="0.717947"
                                 z3="3.49915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.961709"
                                 y3="-0.900341"
                                 z3="-3.724129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.403049"
                                 y3="-0.331823"
                                 z3="-1.099752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.921323"
                                 y3="-0.639587"
                                 z3="-1.241863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.497267"
                                 y3="-1.932259"
                                 z3="-0.954221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.241721"
                                 y3="-2.782033"
                                 z3="-0.090487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-4.399249"
                                 y3="-2.338368"
                                 z3="0.476775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-5.083688"
                                 y3="-1.061698"
                                 z3="0.081383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.12862"
                                 y3="-1.29162"
                                 z3="-0.168748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.891291"
                                 y3="-2.946136"
                                 z3="1.233773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.819438"
                                 y3="-3.738517"
                                 z3="0.202758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.518158"
                                 y3="-2.245239"
                                 z3="-1.293199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.386494"
                                 y3="-0.123243"
                                 z3="-2.030112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.57125"
                                 y3="0.746663"
                                 z3="-1.032806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.872198"
                                 y3="-0.653364"
                                 z3="-2.04062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.137997"
                                 y3="-0.418504"
                                 z3="0.968168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C15H18O10Rh2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">545.9654999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8.C5H6O2.4CHO2.2Rh/c1-2-4-6-5-3-1;1-3-4-5(6)7-2;4*2-1-3;;/h1-4H,5-6H2;3H,1H2,2H3;4*1H;;/q;;4*-2;2*+4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,33,36,32,37;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s34;s33;s32;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.122110 0.000000 2.974628 1.504547 0.000000 3.403028 2.410110 1.347487 0.000000 4.497440 3.703623 2.347078 1.435456 0.000000 4.365571 3.947983 2.630693 2.073656 1.092508 0.000000 5.270349 4.117370 2.653237 2.092462 1.093807 1.784720 0.000000 5.021748 4.420122 3.229579 2.020744 1.090579 1.796671 1.797356 0.000000 3.764989 2.380892 1.217955 2.254905 2.637025 2.673818 2.581875 3.696850 0.000000 3.118459 1.453564 2.454487 3.624383 4.793488 5.022454 4.953754 5.622036 2.782310 0.000000 3.535838 2.496030 3.750016 4.852683 6.086463 6.275911 6.297930 6.870791 4.086505 1.351712 0.000000 4.565390 3.471143 4.563957 5.740897 6.902164 7.086525 6.989381 7.740692 4.691876 2.121248 1.086853 0.000000 3.204379 2.778990 4.221219 5.168839 6.480391 6.637248 6.848214 7.169085 4.749923 2.129352 1.082685 1.857449 0.000000 4.002038 2.165715 2.537144 3.785355 4.740537 4.993532 4.661861 5.658497 2.440470 1.091035 2.102656 2.422786 3.079846 0.000000 2.089334 3.083624 3.630305 3.273059 4.356461 4.507704 5.292024 4.421893 4.742081 4.394749 4.912865 5.999670 4.503389 5.245130 0.000000 2.914124 4.309378 4.797945 4.333268 5.213581 5.241826 6.231348 5.117976 5.853373 5.589141 5.999382 7.078892 5.460682 6.466870 1.273691 0.000000 3.167612 4.985951 5.524826 5.218010 6.002510 5.825369 7.043255 5.982110 6.455203 6.165955 6.447592 7.492202 5.817990 7.075768 2.284005 1.257576 0.000000 2.493066 4.614415 5.283647 5.456935 6.254073 5.850616 7.187073 6.574674 5.941302 5.488929 5.606400 6.533965 4.993506 6.376704 3.175667 2.910931 2.089536 0.000000 3.179665 5.003726 6.123289 6.436612 7.528439 7.346799 8.388803 7.858742 6.900383 5.565708 5.222922 6.061017 4.308400 6.605521 3.727344 3.545852 2.955201 2.086616 0.000000 2.927549 4.333397 5.636733 6.054470 7.291400 7.257838 8.059311 7.674908 6.457364 4.726573 4.238557 5.063933 3.248312 5.803068 3.546004 3.725123 3.549744 2.904489 1.255137 0.000000 2.098448 3.106647 4.477874 4.978982 6.279851 6.336248 6.969192 6.732318 5.320477 3.503138 3.146337 4.083749 2.252125 4.588746 2.938175 3.544678 3.728090 3.166636 2.282435 1.275349 0.000000 3.947229 5.088670 6.481974 6.928587 8.225089 8.260670 8.951652 8.597070 7.307931 5.288564 4.573206 5.260623 3.501242 6.363338 4.423936 4.575708 4.437568 3.933099 2.003680 1.101710 2.005387 0.000000 3.173411 4.951962 5.017793 5.005677 5.334910 4.655165 6.283611 5.629242 5.447256 5.996564 6.506851 7.427622 6.194208 6.638171 3.753811 3.552177 2.941266 2.075941 4.158518 4.843258 4.753370 5.921054 0.000000 2.910863 4.248588 4.014996 3.983380 4.171667 3.429658 5.079568 4.559618 4.351573 5.344214 6.077302 6.991068 5.960465 5.842717 3.572025 3.725497 3.530403 2.892679 4.839461 5.256342 4.853404 6.357995 1.258981 0.000000 2.080199 3.015842 2.766541 2.882886 3.327899 2.773387 4.186740 3.884743 3.205290 4.152120 4.998397 5.928993 4.991543 4.632877 2.962265 3.542548 3.709853 3.154391 4.746103 4.852238 4.171898 5.927159 2.283136 1.270988 0.000000 3.928075 4.983834 4.447341 4.298441 4.108086 3.187126 4.954130 4.449029 4.591481 6.063943 6.914427 7.785774 6.905193 6.412503 4.451545 4.574668 4.414912 3.920727 5.917139 6.357168 5.926806 7.458798 2.005419 1.100887 2.000515 0.000000 3.162503 4.940485 5.636818 6.231938 6.973286 6.425423 7.726437 7.559721 5.935008 5.351112 5.276515 5.963946 4.789779 6.106324 4.749519 4.843501 4.162952 2.079097 2.940551 3.529795 3.719673 4.409656 2.931566 3.521093 3.710822 4.400354 0.000000 2.898655 4.233405 4.945474 5.767293 6.546443 6.043903 7.163694 7.274426 5.095608 4.397697 4.320146 4.916379 4.010274 5.060561 4.841707 5.249320 4.839110 2.898826 3.539046 3.710040 3.537787 4.553294 3.528802 3.696924 3.526198 4.538223 1.260937 0.000000 2.071708 3.000745 3.779754 4.704706 5.594630 5.232357 6.148252 6.372942 3.983698 3.150774 3.238129 3.942543 3.079894 3.833985 4.156169 4.840372 4.742074 3.164042 3.728387 3.543338 2.941944 4.417310 3.725526 3.535754 2.935550 4.407946 2.285947 1.270914 0.000000 3.916582 4.968396 5.624894 6.571259 7.281121 6.731755 7.796220 8.086810 5.575986 4.871129 4.682618 5.061102 4.486016 5.391463 5.914084 6.350034 5.917382 3.925728 4.420988 4.554534 4.413067 5.262854 4.407752 4.538766 4.399927 5.243847 2.006078 1.100783 2.000046 0.000000 3.934469 5.062691 5.442978 4.758836 5.548980 5.699956 6.563930 5.242857 6.549680 6.375508 6.822961 7.903632 6.296533 7.218952 2.003737 1.101544 2.004752 3.938281 4.428674 4.572622 4.422298 5.290944 4.434239 4.572413 4.419884 5.289128 5.921829 6.350819 5.914200 7.451510 0.000000 4.722690 2.928129 3.191698 3.303420 4.461187 5.293685 4.492561 4.814768 3.995384 3.192676 3.955958 4.593437 4.352224 3.345544 4.523270 5.727428 6.788306 7.088766 7.107035 6.197773 4.988802 6.627098 7.493531 6.739540 5.521807 7.336557 7.752524 7.099297 5.868410 7.805943 5.999266 0.000000 3.410231 2.085021 2.756343 2.793290 4.179505 4.843709 4.567850 4.492932 3.848427 2.848286 3.532866 4.436923 3.612710 3.438291 3.056529 4.261733 5.295432 5.658044 5.671403 4.835862 3.669459 5.357393 6.211125 5.602592 4.454398 6.326690 6.505916 6.009728 4.857690 6.838536 4.616012 1.520009 0.000000 3.477708 2.717282 3.843295 4.017074 5.438585 5.991473 5.908120 5.724171 4.906669 3.193423 3.332631 4.227643 3.047372 4.028174 3.135702 4.175509 5.098838 5.442487 4.959778 3.964296 2.913619 4.271616 6.445171 6.085588 5.042684 6.962009 6.312628 5.907329 4.871559 6.742650 4.549918 2.492906 1.390526 0.000000 4.456695 3.505507 4.733946 5.148994 6.560648 7.124582 6.881327 6.940141 5.620141 3.379221 3.076640 3.686705 2.820218 4.124881 4.477894 5.468640 6.280688 6.390189 5.574631 4.405477 3.433647 4.414247 7.563482 7.234450 6.160554 8.135208 6.967896 6.435380 5.410665 7.121753 5.866254 2.893238 2.453243 1.422099 0.000000 5.193472 3.743443 4.767431 5.327251 6.649265 7.279418 6.752792 7.126085 5.449869 3.232417 3.017202 3.325085 3.204668 3.648721 5.436497 6.545655 7.393371 7.361452 6.699837 5.529011 4.459566 5.566667 8.345381 7.858229 6.684071 8.671766 7.714495 6.997695 5.875196 7.557075 6.960990 2.551798 2.832638 2.414583 1.363267 0.000000 5.378051 3.517013 4.089892 4.580452 5.744425 6.481481 5.662252 6.237168 4.657272 3.109357 3.467036 3.785982 3.984790 3.151541 5.563532 6.773146 7.727539 7.760341 7.480619 6.416513 5.220086 6.657981 8.388480 7.697864 6.453792 8.363732 8.133300 7.344250 6.117102 7.903081 7.145263 1.546307 2.570016 2.918891 2.526249 1.501559 0.000000 6.449664 4.579873 5.008636 5.379080 6.434475 7.257515 6.240389 6.849059 5.513188 4.166963 4.475264 4.652034 4.994886 4.076268 6.487191 7.669132 8.679165 8.818720 8.493151 7.404819 6.241425 7.573446 9.430165 8.713040 7.466408 9.339792 9.230441 8.438602 7.210713 8.978544 7.941447 2.183019 3.444340 3.770160 3.249868 2.122052 1.098777 0.000000 6.026254 4.627747 5.678505 6.341735 7.640490 8.243983 7.682821 8.162490 6.239146 3.862814 3.361860 3.338799 3.564462 4.176015 6.420926 7.497912 8.277665 8.115467 7.284332 6.064907 5.090808 5.948402 9.198670 8.749520 7.584746 9.580320 8.295349 7.524420 6.456521 7.971811 7.938745 3.538128 3.915319 3.398031 2.121716 1.088363 2.217234 2.497093 0.000000 4.856597 4.281531 5.626610 6.067571 7.496938 7.994091 7.879883 7.863398 6.504212 4.086767 3.467121 3.973219 2.936667 4.910772 4.914505 5.742338 6.419999 6.476539 5.324875 4.102055 3.382434 3.850942 7.894351 7.724635 6.742944 8.694652 7.017511 6.570274 5.688678 7.226114 6.145955 3.976169 3.420626 2.169093 1.085899 2.128686 3.508122 4.132312 2.446106 0.000000 3.154708 3.112761 4.269450 4.317008 5.711084 6.152574 6.345569 5.907013 5.391046 3.803782 3.845395 4.810840 3.297168 4.755839 2.509396 3.347225 4.210152 4.722167 4.123769 3.216342 2.373575 3.556162 5.905308 5.731183 4.847828 6.674737 5.824575 5.625474 4.749000 6.547210 3.723964 3.467157 2.132986 1.082367 2.169178 3.382627 4.000407 4.840469 4.272572 2.482156 0.000000 3.272819 2.372289 2.648490 2.200220 3.521801 4.199185 4.090292 3.655066 3.840909 3.521679 4.344270 5.316436 4.357764 4.083692 2.427203 3.582187 4.706101 5.336809 5.641085 5.004951 3.940604 5.658316 5.663314 5.026549 3.964632 5.682726 6.431546 6.081546 5.002798 6.996011 3.831976 2.230598 1.083507 2.107688 3.400400 3.904157 3.551614 4.339733 4.989557 4.271224 2.408302 0.000000 4.898479 2.959071 2.706835 2.805420 3.737060 4.607223 3.575946 4.182337 3.310899 3.263001 4.295158 4.887188 4.861008 3.125711 4.840247 6.064421 7.102920 7.317502 7.612232 6.799338 5.556794 7.344943 7.430151 6.530181 5.298436 6.986923 7.885193 7.171974 5.920527 7.832035 6.369417 1.093575 2.165099 3.388835 3.886812 3.438871 2.184989 2.706768 4.344717 4.971147 4.282599 2.554313 0.000000 5.490410 3.887369 4.052911 3.852309 4.891297 5.831023 4.924885 5.020925 4.903633 4.273785 4.963116 5.591600 5.255777 4.438928 4.902719 6.002516 7.155773 7.731059 7.703444 6.806892 5.672621 7.178285 8.139097 7.410778 6.247650 7.979187 8.593538 8.031279 6.828732 8.792390 6.076979 1.099419 2.108107 2.907943 3.315525 3.065974 2.171258 2.343047 3.997352 4.331829 3.787122 2.541626 1.751095 0.000000 5.418893 3.424581 3.887530 4.637538 5.702481 6.340418 5.502368 6.356370 4.183292 2.669567 3.094954 3.215871 3.867760 2.398585 5.966598 7.217757 8.083254 7.858776 7.692504 6.658351 5.428844 6.955346 8.375035 7.620800 6.358644 8.236483 7.970043 7.052188 5.813874 7.487337 7.710786 2.196351 3.137955 3.600068 3.209810 2.114968 1.096829 1.742482 2.553494 4.121171 4.642626 4.080151 2.383844 3.029623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H18O10Rh2</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="Rh"
                                 id="a1"
                                 x3="0.2852"
                                 y3="0.041284"
                                 z3="0.159355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.771373"
                                 y3="0.399083"
                                 z3="0.541246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.018384"
                                 y3="1.883209"
                                 z3="0.545658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.940184"
                                 y3="2.482385"
                                 z3="-0.658749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.862927"
                                 y3="3.9152"
                                 z3="-0.618653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.969338"
                                 y3="4.216578"
                                 z3="-0.067071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.748327"
                                 y3="4.340826"
                                 z3="-0.137693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.799569"
                                 y3="4.231797"
                                 z3="-1.660342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.185793"
                                 y3="2.499638"
                                 z3="1.582674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.438571"
                                 y3="-0.270452"
                                 z3="1.645519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.27252"
                                 y3="-1.564777"
                                 z3="1.998048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.797357"
                                 y3="-1.974202"
                                 z3="2.857214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.57515"
                                 y3="-2.209717"
                                 z3="1.478498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.126378"
                                 y3="0.342681"
                                 z3="2.229767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.091326"
                                 y3="0.242471"
                                 z3="-1.911214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.144225"
                                 y3="0.157326"
                                 z3="-2.622862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.328946"
                                 y3="-0.055726"
                                 z3="-2.258797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a18"
                                 x3="2.722066"
                                 y3="-0.319801"
                                 z3="-0.223636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.298165"
                                 y3="-2.35505"
                                 z3="-0.402624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.108562"
                                 y3="-2.73435"
                                 z3="-0.274781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="0.065297"
                                 y3="-2.034615"
                                 z3="-0.054584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.928934"
                                 y3="-3.817454"
                                 z3="-0.366343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.966131"
                                 y3="1.730723"
                                 z3="-0.010766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.94539"
                                 y3="2.43159"
                                 z3="0.217065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.734044"
                                 y3="2.064971"
                                 z3="0.333874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.113745"
                                 y3="3.513583"
                                 z3="0.330639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.902088"
                                 y3="-0.545681"
                                 z3="1.835299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.863307"
                                 y3="-0.441269"
                                 z3="2.542403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a29"
                                 x3="0.666202"
                                 y3="-0.216984"
                                 z3="2.179282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.001408"
                                 y3="-0.562499"
                                 z3="3.627739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.983387"
                                 y3="0.286852"
                                 z3="-3.704875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.315842"
                                 y3="0.199067"
                                 z3="-0.893887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.852623"
                                 y3="-0.108128"
                                 z3="-1.167832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.488526"
                                 y3="-1.440874"
                                 z3="-1.325267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.263102"
                                 y3="-2.492668"
                                 z3="-0.763016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-4.390874"
                                 y3="-2.20859"
                                 z3="-0.05173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-5.017085"
                                 y3="-0.845048"
                                 z3="0.005639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.074855"
                                 y3="-0.937168"
                                 z3="-0.27711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.902856"
                                 y3="-3.007707"
                                 z3="0.481017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.884366"
                                 y3="-3.509455"
                                 z3="-0.806376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.529885"
                                 y3="-1.66797"
                                 z3="-1.773544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.302723"
                                 y3="0.612924"
                                 z3="-1.76086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.430606"
                                 y3="1.203623"
                                 z3="-0.477232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.811209"
                                 y3="0.220119"
                                 z3="-1.875157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.029524"
                                 y3="-0.522535"
                                 z3="1.053907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C15H18O10Rh2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">545.9654999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8.C5H6O2.4CHO2.2Rh/c1-2-4-6-5-3-1;1-3-4-5(6)7-2;4*2-1-3;;/h1-4H,5-6H2;3H,1H2,2H3;4*1H;;/q;;4*-2;2*+4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,33,36,32,37;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s34;s33;s32;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2675629 0.1374007 0.1209337</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 7.67D+02 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 6.04D+02 5.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.23D+01 6.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 1.00D-01 5.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 2.29D-04 1.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 3.97D-07 5.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 5.62D-10 2.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 7.50D-13 1.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.54D-15 3.44D-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 857 with 138 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 274.32 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">346.488 17.781 254.177 -2.492 -1.328 222.284</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">639.936 13.396 430.837 -35.956 20.737 410.702</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">45 6 6 8 6 1 1 1 8 6 6 1 1 1 8 6 8 45 8 6 8 1 8 6 8 1 8 6 8 1 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000606056 0.000243163 0.001083417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009003009 0.005196662 0.009001043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013324959 -0.007798810 -0.003865755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002619902 0.042684277 -0.007719945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007533535 0.000874049 -0.000584800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001086626 0.000060449 -0.000381599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001134086 0.001801274 -0.000007532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000223635 0.000448614 -0.000403222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001277854 -0.011658519 0.003310051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001590523 0.003200896 -0.000551322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023735 -0.000258854 0.000022652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000147820 0.000014227 -0.000130936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003754 0.000032314 -0.000004370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098952 0.001180072 -0.000107289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000386701 0.000293588 -0.000654003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000874230 -0.000190619 0.000448217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563040 -0.000017164 -0.000650914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264823 0.000400006 0.000491296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124111 -0.000181127 0.000005999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057225 0.000076279 0.000030110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019409 -0.000388943 0.000021975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005278 -0.000033084 0.000007424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000729177 -0.000734609 0.000084231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976550 0.000615205 0.000165899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077837 -0.001288374 -0.000967741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000214486 -0.000075261 0.000161656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069858 -0.000129298 -0.000350255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000115791 0.000198369 0.000121225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151324 -0.000267094 -0.000337062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040812 0.000021711 -0.000094331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046123 -0.000085636 -0.000169016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000416056 -0.001714256 0.000121237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000375406 -0.015469904 -0.003222589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002054368 -0.001521796 0.001735330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553539 -0.000379547 0.000576967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239766 -0.000203070 -0.000252950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000548096 0.000347054 0.000184157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022551 0.000004782 0.000006353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084749 0.000135552 -0.000027022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107256 -0.000123300 0.000202281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072721 0.000004903 -0.000228787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003191448 -0.014470845 0.001972085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001575966 -0.000748687 0.001138952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000261486 -0.000121450 -0.000059516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084457 0.000026802 -0.000121602</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042684277</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004761211</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 8.11D+02 1.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 6.08D+02 4.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.27D+01 6.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 1.14D-01 5.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 2.53D-04 1.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">127 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 4.15D-07 5.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 5.63D-10 3.03D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 7.46D-13 1.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.43D-15 3.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 9 Test12= 3.54D-14 1.00D-09 XBig12= 8.58D-16 2.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 861 with 138 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 275.47 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="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1553.81021148</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT75171.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-12-31T23:30:41.000</scalar>
               </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="27">1 2 3 4 5 9 10 11 15 16 17 18 19 20 21 23 24 25 27 28 29 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Rh C C O C O C C O C O Rh O C O O C O O C O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.441557 -0.208407 0.634511 -0.452001 0.291941 -0.423273 0.087433 0.058227 -0.469259 0.572745 -0.449038 0.488655 -0.443616 0.568393 -0.480361 -0.455146 0.585893 -0.452042 -0.455075 0.580790 -0.448376 0.022217 0.085569 0.162254 0.048309 0.080679 0.027422</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="111">-19.18459 -19.16243 -19.15836 -19.15703 -19.15573 -19.15338 -19.15294 -19.15089 -19.14885 -19.13138 -10.30915 -10.30841 -10.30497 -10.30133 -10.29847 -10.24908 -10.23355 -10.22962 -10.22839 -10.22196 -10.22194 -10.21850 -10.21104 -10.19624 -10.19524 -3.14359 -3.09117 -1.94536 -1.94341 -1.93616 -1.89946 -1.89902 -1.87423 -1.09969 -1.07946 -1.07390 -1.07075 -1.06750 -1.00961 -0.99790 -0.99258 -0.98917 -0.98606 -0.88162 -0.80482 -0.78386 -0.78117 -0.73889 -0.68405 -0.65567 -0.63408 -0.61175 -0.60355 -0.59472 -0.59090 -0.58235 -0.54772 -0.53742 -0.51954 -0.50945 -0.50301 -0.49497 -0.49416 -0.49218 -0.48705 -0.48536 -0.48019 -0.47342 -0.46887 -0.46792 -0.46349 -0.46112 -0.45549 -0.44380 -0.43880 -0.43109 -0.42893 -0.42549 -0.41835 -0.40932 -0.40772 -0.39190 -0.38088 -0.37076 -0.36480 -0.36419 -0.35514 -0.35011 -0.34774 -0.34385 -0.33345 -0.31893 -0.31792 -0.31684 -0.31361 -0.30806 -0.30721 -0.30412 -0.29791 -0.29649 -0.29472 -0.28541 -0.27096 -0.26575 -0.25703 -0.25545 -0.24906 -0.20678 -0.20485 -0.20268 -0.20165</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="319">-0.12143 -0.05991 -0.05751 -0.03329 -0.02380 0.00911 0.01283 0.01376 0.02156 0.02861 0.03179 0.04080 0.04400 0.04632 0.05322 0.06856 0.07165 0.09004 0.09636 0.10663 0.11251 0.11773 0.12695 0.12947 0.13632 0.13990 0.14465 0.14711 0.15053 0.15409 0.15768 0.16383 0.16582 0.18018 0.18864 0.18972 0.19758 0.20207 0.21036 0.21653 0.22808 0.24594 0.25666 0.26451 0.26935 0.27545 0.28596 0.30066 0.31127 0.31642 0.32859 0.33620 0.34474 0.35101 0.36268 0.36621 0.36998 0.37986 0.38454 0.39330 0.39659 0.40376 0.41875 0.43282 0.45146 0.45810 0.46164 0.48934 0.49538 0.50225 0.50996 0.52302 0.52695 0.53985 0.54839 0.55098 0.56437 0.56927 0.57620 0.58169 0.58430 0.58973 0.59907 0.60485 0.60729 0.60794 0.61699 0.61984 0.62689 0.62800 0.64311 0.64764 0.68207 0.68512 0.69473 0.69610 0.70261 0.71770 0.72116 0.72537 0.74472 0.75536 0.77201 0.77997 0.79470 0.80071 0.80762 0.81405 0.82277 0.82414 0.82656 0.83026 0.83215 0.83657 0.83952 0.84196 0.84537 0.85125 0.85648 0.86143 0.86417 0.86786 0.87758 0.88219 0.89119 0.89431 0.91015 0.92108 0.93388 0.94013 0.94589 0.96847 0.97117 0.97388 0.98094 0.99541 0.99822 0.99937 1.01914 1.02424 1.03707 1.04818 1.05005 1.05587 1.06767 1.07710 1.08020 1.09677 1.10542 1.10719 1.12473 1.13121 1.13854 1.14563 1.14861 1.15427 1.15906 1.18080 1.18510 1.19046 1.21696 1.22871 1.23302 1.24670 1.25988 1.28009 1.28847 1.30287 1.30610 1.31327 1.33413 1.34050 1.35157 1.35577 1.38582 1.39111 1.40247 1.41780 1.42628 1.43649 1.44200 1.44825 1.46342 1.46506 1.46882 1.47493 1.48637 1.49283 1.50191 1.50876 1.51926 1.53001 1.54320 1.54948 1.57433 1.58045 1.59595 1.60669 1.65079 1.68764 1.69490 1.69721 1.70131 1.70273 1.71454 1.71801 1.72220 1.72565 1.73321 1.74262 1.75496 1.76593 1.77060 1.77405 1.78633 1.79793 1.80805 1.81028 1.81450 1.81788 1.83903 1.84093 1.85262 1.86838 1.87152 1.88186 1.89350 1.90274 1.90691 1.90922 1.93712 1.95046 1.95602 1.96976 1.97603 1.98048 1.99595 2.02364 2.03035 2.03426 2.03952 2.05319 2.07211 2.08201 2.09981 2.12472 2.12635 2.13921 2.14928 2.15802 2.16772 2.17517 2.18353 2.18542 2.19479 2.20451 2.20669 2.20861 2.21844 2.22534 2.23672 2.24482 2.25541 2.26105 2.28722 2.29852 2.30911 2.32679 2.34051 2.35288 2.35380 2.36059 2.36197 2.37096 2.38447 2.41535 2.45397 2.46016 2.47731 2.49118 2.49911 2.53539 2.53909 2.55182 2.57155 2.59123 2.61399 2.62021 2.63087 2.64900 2.67172 2.67498 2.68063 2.68407 2.68679 2.69413 2.70358 2.81141 2.87791 2.88686 2.89109 2.89336 2.90024 2.90345 2.90918 2.91154 2.91760 2.92029 2.94354 3.01986 3.05025 3.06178 3.06592 3.07799 3.11745 3.13001 3.18083 5.82872 10.92862</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Rh C C O C H H H O C C H H H O C O Rh O C O H O C O H O C O H H C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.441382 -0.208889 0.633311 -0.448851 -0.214604 0.186358 0.164466 0.160022 -0.429932 -0.053202 -0.322383 0.148807 0.206091 0.159195 -0.470399 0.433828 -0.448901 0.487453 -0.443369 0.433759 -0.480246 0.135068 -0.454903 0.441605 -0.459736 0.139931 -0.455932 0.438245 -0.447421 0.142308 0.137197 -0.302231 -0.187507 -0.027752 -0.109762 -0.068940 -0.313788 0.168469 0.163157 0.157807 0.209870 0.242003 0.173304 0.165136 0.179979</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="27">1 2 3 4 5 9 10 11 15 16 17 18 19 20 21 23 24 25 27 28 29 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Rh C C O C O C C O C O Rh O C O O C O O C O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.441382 -0.208889 0.633311 -0.448851 0.296241 -0.429932 0.105993 0.032514 -0.470399 0.571025 -0.448901 0.487453 -0.443369 0.568826 -0.480246 -0.454903 0.581536 -0.459736 -0.455932 0.580553 -0.447421 0.036209 0.054496 0.182118 0.048045 0.094217 0.034660</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">650.264 9.525 434.701 -37.344 22.932 407.020</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-9.3693 -2.3199 -1.9550</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.8483</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.8758 -163.5208 -178.3335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.4803 6.1473 -7.5234</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0342 7.3892 -7.4235 13.4803 6.1473 -7.5234</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.5656 12.3605 -7.8820 31.3682 -28.0325 6.8134 61.9087 -14.3507 -20.5054 19.0992</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6250.0631 -2700.6642 -1694.6524 90.7167 -45.7145 -10.1500 -57.6970 14.9163 -51.9322 -1559.4291 -1442.0968 -834.5203 -51.0675 31.6957 7.0487</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        x3="-2.38649434"
                        y3="-0.12324277"
                        z3="-2.03011195"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.57124994"
                        y3="0.74666301"
                        z3="-1.03280586"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.87219839"
                        y3="-0.65336385"
                        z3="-2.04062032"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.13799671"
                        y3="-0.41850449"
                        z3="0.96816814"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">545.9654999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8.C5H6O2.4CHO2.2Rh/c1-2-4-6-5-3-1;1-3-4-5(6)7-2;4*2-1-3;;/h1-4H,5-6H2;3H,1H2,2H3;4*1H;;/q;;4*-2;2*+4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,33,36,32,37;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s34;s33;s32;s32;s37;/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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C6-84</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">WTGUO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">wamser cis sm 631g</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H18O10Rh2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#NGeom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RB3LYP/GenECP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Rh"
                        id="a1"
                        x3="0.17045"
                        y3="0.083383"
                        z3="0.002296">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.908931"
                        y3="0.445031"
                        z3="0.223053">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.218298"
                        y3="1.836962"
                        z3="-0.257034">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.132941"
                        y3="2.017474"
                        z3="-1.589645">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.117247"
                        y3="3.388221"
                        z3="-2.015489">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.252366"
                        y3="3.894855"
                        z3="-1.58089">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.032456"
                        y3="3.902944"
                        z3="-1.709113">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.039196"
                        y3="3.353596"
                        z3="-3.10272">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.439465"
                        y3="2.746736"
                        z3="0.521946">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.576881"
                        y3="0.137011"
                        z3="1.476774">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.366005"
                        y3="-0.964054"
                        z3="2.231965">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.896119"
                        y3="-1.098617"
                        z3="3.171178">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.628306"
                        y3="-1.707653"
                        z3="1.957983">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.305435"
                        y3="0.87194"
                        z3="1.822381">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a15"
                        x3="0.024225"
                        y3="-0.405561"
                        z3="-2.023752">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="1.0986"
                        y3="-0.664991"
                        z3="-2.656763">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a17"
                        x3="2.280989"
                        y3="-0.690989"
                        z3="-2.229237">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Rh"
                        id="a18"
                        x3="2.629817"
                        y3="-0.263239"
                        z3="-0.213918">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a19"
                        x3="2.297051"
                        y3="-2.265063"
                        z3="0.271812">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="1.121473"
                        y3="-2.639993"
                        z3="0.501621">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a21"
                        x3="0.044083"
                        y3="-1.958242"
                        z3="0.470574">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="0.990188"
                        y3="-3.701881"
                        z3="0.76415">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a23"
                        x3="2.781415"
                        y3="1.755235"
                        z3="-0.674691">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="1.726266"
                        y3="2.441619"
                        z3="-0.698617">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a25"
                        x3="0.528736"
                        y3="2.074048"
                        z3="-0.483616">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="1.845746"
                        y3="3.509028"
                        z3="-0.9401">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a27"
                        x3="2.763563"
                        y3="0.197934"
                        z3="1.80897">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="1.702599"
                        y3="0.474788"
                        z3="2.431601">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a29"
                        x3="0.507342"
                        y3="0.511104"
                        z3="2.001178">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="1.816342"
                        y3="0.717947"
                        z3="3.49915">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="0.961709"
                        y3="-0.900341"
                        z3="-3.724129">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.403049"
                        y3="-0.331823"
                        z3="-1.099752">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.921323"
                        y3="-0.639587"
                        z3="-1.241863">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.497267"
                        y3="-1.932259"
                        z3="-0.954221">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.241721"
                        y3="-2.782033"
                        z3="-0.090487">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a36"
                        x3="-4.399249"
                        y3="-2.338368"
                        z3="0.476775">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a37"
                        x3="-5.083688"
                        y3="-1.061698"
                        z3="0.081383">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.12862"
                        y3="-1.29162"
                        z3="-0.168748">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.891291"
                        y3="-2.946136"
                        z3="1.233773">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.819438"
                        y3="-3.738517"
                        z3="0.202758">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.518158"
                        y3="-2.245239"
                        z3="-1.293199">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.386494"
                        y3="-0.123243"
                        z3="-2.030112">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.57125"
                        y3="0.746663"
                        z3="-1.032806">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.872198"
                        y3="-0.653364"
                        z3="-2.04062">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.137997"
                        y3="-0.418504"
                        z3="0.968168">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C15H18O10Rh2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">545.9654999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8.C5H6O2.4CHO2.2Rh/c1-2-4-6-5-3-1;1-3-4-5(6)7-2;4*2-1-3;;/h1-4H,5-6H2;3H,1H2,2H3;4*1H;;/q;;4*-2;2*+4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,33,36,32,37;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s34;s33;s32;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">wamser cis sm 631g</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 10 10 11 11 15 16 16 17 18 18 18 19 20 20 23 24 24 27 28 28 32 32 32 32 33 33 34 34 35 35 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 15 18 21 25 29 3 10 33 4 9 5 42 6 7 8 11 14 12 13 16 17 31 18 19 23 27 20 21 22 24 25 26 28 29 30 33 37 43 44 34 42 35 41 36 40 37 39 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">2.1221 2.0893 2.4931 2.0984 2.0802 2.0717 1.5045 1.4536 2.085 1.3475 1.218 1.4355 2.2002 1.0925 1.0938 1.0906 1.3517 1.091 1.0869 1.0827 1.2737 1.2576 1.1015 2.0895 2.0866 2.0759 2.0791 1.2551 1.2753 1.1017 1.259 1.271 1.1009 1.2609 1.2709 1.1008 1.52 1.5463 1.0936 1.0994 1.3905 1.0835 1.4221 1.0824 1.3633 1.0859 1.5016 1.0884 1.0988 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">2 2 2 2 15 15 15 18 18 18 21 25 1 1 1 3 3 10 2 2 4 3 3 5 4 4 4 6 6 7 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 43 2 2 2 32 32 34 33 33 35 34 34 36 35 35 37 32 32 32 36 36 38 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">15 21 25 29 18 21 25 21 25 29 29 29 3 10 33 10 33 33 4 9 9 5 42 42 6 7 8 7 8 8 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 24 25 26 26 24 28 29 30 30 28 37 43 44 43 44 44 32 34 42 34 42 42 35 41 41 36 40 40 37 39 39 36 38 45 38 45 45 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">94.1392 94.7946 91.7182 91.363 87.2719 89.1118 90.5436 86.7604 86.7257 87.2467 89.7336 89.9884 109.0232 120.2573 108.3028 112.1343 99.046 105.8213 115.2442 121.6219 122.9534 114.961 93.4595 150.5711 109.4798 110.9237 105.4391 109.435 110.7716 110.7361 125.6481 115.9337 118.4179 120.5013 121.6259 117.7738 118.0711 128.9275 114.8511 116.2212 118.7254 86.9862 87.471 87.4841 87.0329 90.086 89.8373 89.8034 89.7471 118.5918 128.836 116.3057 114.858 118.3363 118.2366 128.9597 116.2201 114.8201 118.5907 118.36 129.0769 116.1316 114.7912 118.2814 113.8867 110.8142 106.0663 110.5507 109.1358 105.973 107.5965 100.9631 91.35 117.7857 116.9173 116.2936 121.4325 118.6787 119.4048 120.1819 119.1291 120.2968 123.6529 119.4424 116.8634 113.6917 110.0893 111.258 108.3918 107.9543 105.0506 112.0184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="10">A93 A94 A95 A96 A97 A98 A99 A100 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">2 15 21 17 19 2 15 21 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">1 1 1 18 18 1 1 1 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="10">18 29 25 27 23 18 29 25 27 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="10">15 2 2 1 1 15 2 2 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="10">-1 -1 -1 -1 -1 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4112</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.5022</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.5128</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.0192</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.9551</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.458</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3011</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8762</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1535</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8111</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="166">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="166">15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 33 33 33 33 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 15 18 29 16 20 20 2 15 18 29 2 18 21 25 1 1 10 10 33 33 1 1 3 3 33 33 1 1 1 3 3 3 10 10 10 2 2 9 9 3 3 3 42 42 42 3 5 2 2 14 14 1 1 15 31 16 16 16 1 17 27 1 17 27 1 19 23 18 18 19 22 18 18 23 26 18 18 27 30 37 37 37 43 43 43 44 44 44 33 33 33 43 43 43 44 44 44 2 2 32 32 42 42 2 32 34 33 33 41 41 34 34 40 40 35 35 35 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="166">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 19 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 24 24 27 27 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="166">2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 15 15 15 15 29 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 27 23 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 4 4 4 4 5 5 5 5 5 5 42 42 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 24 24 25 25 28 28 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 42 42 42 35 35 35 35 36 36 36 36 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="166">3 10 33 3 10 33 3 10 33 3 10 33 17 19 23 27 17 19 23 27 17 19 23 27 16 16 16 16 28 17 19 23 27 17 19 23 27 17 19 23 27 17 19 23 27 20 20 20 20 28 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 32 34 42 32 34 42 32 34 42 5 42 5 42 6 7 8 6 7 8 33 33 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 1 25 26 1 1 29 30 1 1 2 34 42 2 34 42 2 34 42 36 38 45 36 38 45 36 38 45 35 41 35 41 35 41 4 4 4 36 40 36 40 37 39 37 39 32 38 45 32 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="166">-82.0238 146.4831 24.7872 -171.478 57.029 -64.667 8.6458 -122.8472 115.4568 98.6751 -32.8179 -154.5139 -81.5325 -171.6938 8.4387 98.3889 147.9147 57.7534 -122.1141 -32.1639 25.4225 -64.7389 115.3936 -154.6561 177.1516 -1.3064 -88.1052 85.3895 -0.9555 0.9106 -89.3088 90.8801 -179.2429 90.1745 -0.0449 -179.8561 -89.979 -89.7907 179.9899 0.1788 90.0558 -179.9367 89.8439 -89.9672 -0.0902 -178.2003 87.7201 0.4026 -86.8548 -0.9381 -0.2349 -0.0769 178.1241 -87.7183 -0.4821 86.7608 -178.1095 0.3314 87.1009 -86.3911 70.806 -104.4488 -153.4984 31.2468 -42.2266 142.5186 -41.311 138.4913 -171.4514 8.351 81.5899 -98.6078 -178.0839 57.8896 -59.2329 -64.4867 171.4868 54.3642 51.7232 -72.3033 170.5741 -166.0659 21.799 9.1185 -163.0165 60.4239 -60.4466 179.6298 -135.7165 103.4131 -16.5105 25.2157 -140.1597 178.4734 2.1709 -1.3245 -177.627 1.1043 -179.0839 0.0211 -179.7886 -0.8424 86.6206 -88.3315 -0.3026 -87.2821 86.7361 0.0627 87.0532 -86.9784 -0.1215 -87.5993 87.3723 0.7892 -179.4091 -0.8428 179.3531 -0.5204 179.6117 0.7438 -179.3868 0.4704 -179.7162 -0.5815 179.603 -76.7463 36.3718 -177.6256 48.6394 161.7575 -52.2399 163.212 -83.6699 62.3327 -25.6816 -147.5086 96.4534 -151.207 86.966 -29.0719 92.6153 -29.2117 -145.2496 92.6767 -79.2918 -24.0756 163.9559 -170.2881 17.7434 -39.8465 70.7083 -142.7803 0.0477 -172.7857 171.9591 -0.8742 10.2978 -172.1146 -176.9531 0.6344 3.7319 126.4964 -120.2128 -173.9131 -51.1486 62.1423</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="166">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="129">-0.00446 0.00053 0.00101 0.00121 0.00284 0.00464 0.00524 0.00621 0.00656 0.00715 0.00793 0.00818 0.00848 0.00954 0.01119 0.01175 0.01195 0.01371 0.01420 0.01671 0.01800 0.02072 0.02177 0.02430 0.02527 0.02824 0.02999 0.03230 0.03281 0.03498 0.03597 0.03719 0.04022 0.04201 0.04540 0.04709 0.05085 0.05269 0.05514 0.05602 0.05760 0.05847 0.06103 0.06301 0.06398 0.06578 0.06593 0.06964 0.07116 0.07210 0.07367 0.07628 0.07913 0.08199 0.08528 0.08805 0.09002 0.09098 0.09961 0.10263 0.10494 0.10684 0.10748 0.10937 0.11298 0.11477 0.12049 0.12256 0.12365 0.12608 0.13052 0.13281 0.14282 0.14310 0.14377 0.14404 0.14640 0.15348 0.16234 0.17745 0.18548 0.18726 0.18841 0.20396 0.20509 0.20779 0.20953 0.21720 0.22176 0.23067 0.25465 0.26517 0.26859 0.28336 0.29302 0.32526 0.32751 0.32867 0.32888 0.33003 0.33116 0.33915 0.34100 0.34379 0.34526 0.34761 0.34990 0.35218 0.35906 0.36186 0.36280 0.36579 0.37282 0.37584 0.37828 0.38863 0.43471 0.45764 0.51751 0.51861 0.51953 0.52196 0.55413 0.58588 0.58841 0.62783 0.63326 0.64216 0.84444</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R9       D152      D131      D149      D128</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.63661  -0.18103  -0.15040   0.14967  -0.14224</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D146      D134      D133      D127      D148</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 73.64 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00008202 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="318">4.01020 3.94827 4.71121 3.96548 3.93101 3.91496 2.84318 2.74684 3.94017 2.54638 2.30160 2.71262 4.15786 2.06454 2.06699 2.06090 2.55436 2.06176 2.05385 2.04598 2.40693 2.37647 2.08162 3.94865 3.94314 3.92296 3.92893 2.37186 2.41006 2.08193 2.37913 2.40182 2.08037 2.38283 2.40168 2.08018 2.87240 2.92210 2.06656 2.07760 2.62771 2.04753 2.68738 2.04538 2.57620 2.05205 2.83753 2.05671 2.07639 2.07271 1.64306 1.65447 1.60079 1.59457 1.52318 1.55528 1.58029 1.51425 1.51365 1.52274 1.56617 1.57059 1.90281 2.09889 1.89023 1.95711 1.72868 1.84693 2.01140 2.12269 2.14594 2.00644 1.63118 2.62797 1.91078 1.93598 1.84026 1.91000 1.93333 1.93271 2.19298 2.02342 2.06678 2.10314 2.12278 2.05554 2.06073 2.25021 2.00453 2.02844 2.07215 1.51820 1.52666 1.52689 1.51901 1.57229 1.56796 1.56737 1.56638 2.06981 2.24861 2.02992 2.00465 2.06536 2.06362 2.25077 2.02842 2.00399 2.06980 2.06577 2.25282 2.02688 2.00348 2.06440 1.98770 1.93407 1.85121 1.92947 1.90478 1.84958 1.87791 1.76212 1.59434 2.05575 2.04060 2.02972 2.11940 2.07134 2.08401 2.09757 2.07919 2.09957 2.15815 2.08466 2.03965 1.98429 1.92142 1.94182 1.89180 1.88416 1.83348 1.95506 3.16624 3.23763 3.25527 3.03721 3.05355 3.11469 3.12940 3.13944 3.14427 3.13830 -1.43166 2.55654 0.43254 -2.99291 0.99529 -1.12871 0.15083 -2.14415 2.01503 1.72213 -0.57285 -2.69685 -1.42312 -2.99672 0.14718 1.71710 2.58150 1.00789 -2.13139 -0.56147 0.44361 -1.13000 2.01390 -2.69936 3.09192 -0.02277 -1.53769 1.49036 -0.01661 0.01586 -1.55876 1.58613 -3.12841 1.57379 -0.00082 -3.13912 -1.57048 -1.56718 3.14139 0.00309 1.57174 -3.14051 1.56805 -1.57025 -0.00160 -3.11012 1.53105 0.00707 -1.51586 -0.01630 -0.00402 -0.00126 3.10887 -1.53093 -0.00838 1.51430 -3.10857 0.00581 1.52022 -1.50778 1.23584 -1.82293 -2.67901 0.54540 -0.73694 2.48747 -0.72103 2.41711 -2.99240 0.14573 1.42399 -1.72106 -3.10811 1.01041 -1.03377 -1.12547 2.99305 0.94887 0.90277 -1.26189 2.97711 -2.89839 0.38040 0.15915 -2.84524 1.05459 -1.05499 3.13513 -2.36857 1.80503 -0.28803 0.44019 -2.44627 3.11495 0.03788 -0.02311 -3.10018 0.01926 -3.12562 0.00034 -3.13793 -0.01466 1.51186 -1.54164 -0.00523 -1.52331 1.51388 0.00113 1.51940 -1.51802 -0.00209 -1.52887 1.52497 0.01374 -3.13132 -0.01473 3.13029 -0.00910 3.13480 0.01296 -3.13091 0.00819 -3.13666 -0.01016 3.13465 -1.33946 0.63480 -3.10012 0.84893 2.82319 -0.91173 2.84859 -1.46033 1.08794 -0.44825 -2.57454 1.68340 -2.63908 1.51782 -0.50742 1.61642 -0.50986 -2.53511 1.61753 -1.38390 -0.42017 2.86159 -2.97209 0.30966 -0.69550 1.23403 -2.49201 0.00081 -3.01570 3.00124 -0.01527 0.17972 -3.00397 -3.08842 0.01107 0.06517 2.20782 -2.09807 -3.03533 -0.89268 1.08462</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">0.000001 0.000000 0.000378 0.000082</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.417891e-10</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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 10 10 11 11 15 16 16 17 18 18 18 19 20 20 23 24 24 27 28 28 32 32 32 32 33 33 34 34 35 35 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 15 18 21 25 29 3 10 33 4 9 5 42 6 7 8 11 14 12 13 16 17 31 18 19 23 27 20 21 22 24 25 26 28 29 30 33 37 43 44 34 42 35 41 36 40 37 39 38 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">2.1221 2.0893 2.4931 2.0984 2.0802 2.0717 1.5045 1.4536 2.085 1.3475 1.218 1.4355 2.2002 1.0925 1.0938 1.0906 1.3517 1.091 1.0869 1.0827 1.2737 1.2576 1.1015 2.0895 2.0866 2.0759 2.0791 1.2551 1.2753 1.1017 1.259 1.271 1.1009 1.2609 1.2709 1.1008 1.52 1.5463 1.0936 1.0994 1.3905 1.0835 1.4221 1.0824 1.3633 1.0859 1.5016 1.0884 1.0988 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">2 2 2 2 15 15 15 18 18 18 21 25 1 1 1 3 3 10 2 2 4 3 3 5 4 4 4 6 6 7 2 2 11 10 10 12 1 15 15 17 16 1 1 1 1 17 17 19 23 18 19 19 21 1 18 23 23 25 1 18 27 27 29 1 33 33 33 37 37 43 2 2 2 32 32 34 33 33 35 34 34 36 35 35 37 32 32 32 36 36 38 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 10 10 10 11 11 11 15 16 16 16 17 18 18 18 18 18 18 18 18 19 20 20 20 21 23 24 24 24 25 27 28 28 28 29 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">15 21 25 29 18 21 25 21 25 29 29 29 3 10 33 10 33 33 4 9 9 5 42 42 6 7 8 7 8 8 11 14 14 12 13 13 16 17 31 31 18 17 19 23 27 19 23 27 27 20 21 22 22 20 24 25 26 26 24 28 29 30 30 28 37 43 44 43 44 44 32 34 42 34 42 42 35 41 41 36 40 40 37 39 39 36 38 45 38 45 45 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">94.1392 94.7946 91.7182 91.363 87.2719 89.1118 90.5436 86.7604 86.7257 87.2467 89.7336 89.9884 109.0232 120.2573 108.3028 112.1343 99.046 105.8213 115.2442 121.6219 122.9534 114.961 93.4595 150.5711 109.4798 110.9237 105.4391 109.435 110.7716 110.7361 125.6481 115.9337 118.4179 120.5013 121.6259 117.7738 118.0711 128.9275 114.8511 116.2212 118.7254 86.9862 87.471 87.4841 87.0329 90.086 89.8373 89.8034 89.7471 118.5918 128.836 116.3057 114.858 118.3363 118.2366 128.9597 116.2201 114.8201 118.5907 118.36 129.0769 116.1316 114.7912 118.2814 113.8867 110.8142 106.0663 110.5507 109.1358 105.973 107.5965 100.9631 91.35 117.7857 116.9173 116.2936 121.4325 118.6787 119.4048 120.1819 119.1291 120.2968 123.6529 119.4424 116.8634 113.6917 110.0893 111.258 108.3918 107.9543 105.0506 112.0184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="9">A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">2 15 21 17 19 2 15 21 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">1 1 1 18 18 1 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">18 29 25 27 23 18 29 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="9">15 2 2 1 1 15 2 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="9">-1 -1 -1 -1 -1 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.4112</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.5022</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.5128</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.0192</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.9551</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.458</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3011</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8762</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1535</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="165">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="165">15 15 15 21 21 21 25 25 25 29 29 29 3 3 3 3 10 10 10 10 33 33 33 33 2 18 21 25 16 15 15 15 15 21 21 21 21 25 25 25 25 29 29 29 29 2 15 18 29 16 20 20 2 15 18 29 2 18 21 25 1 1 10 10 33 33 1 1 3 3 33 33 1 1 1 3 3 3 10 10 10 2 2 9 9 3 3 3 42 42 42 3 5 2 2 14 14 1 1 15 31 16 16 16 1 17 27 1 17 27 1 19 23 18 18 19 22 18 18 23 26 18 18 27 30 37 37 37 43 43 43 44 44 44 33 33 33 43 43 43 44 44 44 2 2 32 32 42 42 2 32 34 33 33 41 41 34 34 40 40 35 35 35 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="165">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 19 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 10 10 10 10 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 24 24 27 27 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="165">2 2 2 2 2 2 2 2 2 2 2 2 18 18 18 18 18 18 18 18 18 18 18 18 15 15 15 15 29 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 27 23 25 25 25 25 25 29 29 29 29 3 3 3 3 3 3 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 4 4 4 4 5 5 5 5 5 5 42 42 11 11 11 11 16 16 17 17 18 18 18 19 19 19 23 23 23 27 27 27 20 20 21 21 24 24 25 25 28 28 29 29 33 33 33 33 33 33 33 33 33 37 37 37 37 37 37 37 37 37 34 34 34 34 34 34 42 42 42 35 35 35 35 36 36 36 36 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="165">3 10 33 3 10 33 3 10 33 3 10 33 17 19 23 27 17 19 23 27 17 19 23 27 16 16 16 16 28 17 19 23 27 17 19 23 27 17 19 23 27 17 19 23 27 20 20 20 20 28 24 24 24 24 24 24 28 28 28 28 4 9 4 9 4 9 11 14 11 14 11 14 32 34 42 32 34 42 32 34 42 5 42 5 42 6 7 8 6 7 8 33 33 12 13 12 13 17 31 18 18 1 19 23 20 20 20 24 24 24 28 28 28 21 22 1 1 25 26 1 1 29 30 1 1 2 34 42 2 34 42 2 34 42 36 38 45 36 38 45 36 38 45 35 41 35 41 35 41 4 4 4 36 40 36 40 37 39 37 39 32 38 45 32 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="165">-82.0238 146.4831 24.7872 -171.478 57.029 -64.667 8.6458 -122.8472 115.4568 98.6751 -32.8179 -154.5139 -81.5325 -171.6938 8.4387 98.3889 147.9147 57.7534 -122.1141 -32.1639 25.4225 -64.7389 115.3936 -154.6561 177.1516 -1.3064 -88.1052 85.3895 -0.9555 0.9106 -89.3088 90.8801 -179.2429 90.1745 -0.0449 -179.8561 -89.979 -89.7907 179.9899 0.1788 90.0558 -179.9367 89.8439 -89.9672 -0.0902 -178.2003 87.7201 0.4026 -86.8548 -0.9381 -0.2349 -0.0769 178.1241 -87.7183 -0.4821 86.7608 -178.1095 0.3314 87.1009 -86.3911 70.806 -104.4488 -153.4984 31.2468 -42.2266 142.5186 -41.311 138.4913 -171.4514 8.351 81.5899 -98.6078 -178.0839 57.8896 -59.2329 -64.4867 171.4868 54.3642 51.7232 -72.3033 170.5741 -166.0659 21.799 9.1185 -163.0165 60.4239 -60.4466 179.6298 -135.7165 103.4131 -16.5105 25.2157 -140.1597 178.4734 2.1709 -1.3245 -177.627 1.1043 -179.0839 0.0211 -179.7886 -0.8424 86.6206 -88.3315 -0.3026 -87.2821 86.7361 0.0627 87.0532 -86.9784 -0.1215 -87.5993 87.3723 0.7892 -179.4091 -0.8428 179.3531 -0.5204 179.6117 0.7438 -179.3868 0.4704 -179.7162 -0.5815 179.603 -76.7463 36.3718 -177.6256 48.6394 161.7575 -52.2399 163.212 -83.6699 62.3327 -25.6816 -147.5086 96.4534 -151.207 86.966 -29.0719 92.6153 -29.2117 -145.2496 92.6767 -79.2918 -24.0756 163.9559 -170.2881 17.7434 -39.8465 70.7083 -142.7803 0.0477 -172.7857 171.9591 -0.8742 10.2978 -172.1146 -176.9531 0.6344 3.7319 126.4964 -120.2128 -173.9131 -51.1486</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="165">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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.distmat">
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1.270988 0.000000 3.928075 4.983834 4.447341 4.298441 4.108086 3.187126 4.954130 4.449029 4.591481 6.063943 6.914427 7.785774 6.905193 6.412503 4.451545 4.574668 4.414912 3.920727 5.917139 6.357168 5.926806 7.458798 2.005419 1.100887 2.000515 0.000000 3.162503 4.940485 5.636818 6.231938 6.973286 6.425423 7.726437 7.559721 5.935008 5.351112 5.276515 5.963946 4.789779 6.106324 4.749519 4.843501 4.162952 2.079097 2.940551 3.529795 3.719673 4.409656 2.931566 3.521093 3.710822 4.400354 0.000000 2.898655 4.233405 4.945474 5.767293 6.546443 6.043903 7.163694 7.274426 5.095608 4.397697 4.320146 4.916379 4.010274 5.060561 4.841707 5.249320 4.839110 2.898826 3.539046 3.710040 3.537787 4.553294 3.528802 3.696924 3.526198 4.538223 1.260937 0.000000 2.071708 3.000745 3.779754 4.704706 5.594630 5.232357 6.148252 6.372942 3.983698 3.150774 3.238129 3.942543 3.079894 3.833985 4.156169 4.840372 4.742074 3.164042 3.728387 3.543338 2.941944 4.417310 3.725526 3.535754 2.935550 4.407946 2.285947 1.270914 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8.295349 7.524420 6.456521 7.971811 7.938745 3.538128 3.915319 3.398031 2.121716 1.088363 2.217234 2.497093 0.000000 4.856597 4.281531 5.626610 6.067571 7.496938 7.994091 7.879883 7.863398 6.504212 4.086767 3.467121 3.973219 2.936667 4.910772 4.914505 5.742338 6.419999 6.476539 5.324875 4.102055 3.382434 3.850942 7.894351 7.724635 6.742944 8.694652 7.017511 6.570274 5.688678 7.226114 6.145955 3.976169 3.420626 2.169093 1.085899 2.128686 3.508122 4.132312 2.446106 0.000000 3.154708 3.112761 4.269450 4.317008 5.711084 6.152574 6.345569 5.907013 5.391046 3.803782 3.845395 4.810840 3.297168 4.755839 2.509396 3.347225 4.210152 4.722167 4.123769 3.216342 2.373575 3.556162 5.905308 5.731183 4.847828 6.674737 5.824575 5.625474 4.749000 6.547210 3.723964 3.467157 2.132986 1.082367 2.169178 3.382627 4.000407 4.840469 4.272572 2.482156 0.000000 3.272819 2.372289 2.648490 2.200220 3.521801 4.199185 4.090292 3.655066 3.840909 3.521679 4.344270 5.316436 4.357764 4.083692 2.427203 3.582187 4.706101 5.336809 5.641085 5.004951 3.940604 5.658316 5.663314 5.026549 3.964632 5.682726 6.431546 6.081546 5.002798 6.996011 3.831976 2.230598 1.083507 2.107688 3.400400 3.904157 3.551614 4.339733 4.989557 4.271224 2.408302 0.000000 4.898479 2.959071 2.706835 2.805420 3.737060 4.607223 3.575946 4.182337 3.310899 3.263001 4.295158 4.887188 4.861008 3.125711 4.840247 6.064421 7.102920 7.317502 7.612232 6.799338 5.556794 7.344943 7.430151 6.530181 5.298436 6.986923 7.885193 7.171974 5.920527 7.832035 6.369417 1.093575 2.165099 3.388835 3.886812 3.438871 2.184989 2.706768 4.344717 4.971147 4.282599 2.554313 0.000000 5.490410 3.887369 4.052911 3.852309 4.891297 5.831023 4.924885 5.020925 4.903633 4.273785 4.963116 5.591600 5.255777 4.438928 4.902719 6.002516 7.155773 7.731059 7.703444 6.806892 5.672621 7.178285 8.139097 7.410778 6.247650 7.979187 8.593538 8.031279 6.828732 8.792390 6.076979 1.099419 2.108107 2.907943 3.315525 3.065974 2.171258 2.343047 3.997352 4.331829 3.787122 2.541626 1.751095 0.000000 5.418893 3.424581 3.887530 4.637538 5.702481 6.340418 5.502368 6.356370 4.183292 2.669567 3.094954 3.215871 3.867760 2.398585 5.966598 7.217757 8.083254 7.858776 7.692504 6.658351 5.428844 6.955346 8.375035 7.620800 6.358644 8.236483 7.970043 7.052188 5.813874 7.487337 7.710786 2.196351 3.137955 3.600068 3.209810 2.114968 1.096829 1.742482 2.553494 4.121171 4.642626 4.080151 2.383844 3.029623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H18O10Rh2</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="Rh"
                                 id="a1"
                                 x3="0.2852"
                                 y3="0.041284"
                                 z3="0.159355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.771373"
                                 y3="0.399083"
                                 z3="0.541246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.018384"
                                 y3="1.883209"
                                 z3="0.545658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.940184"
                                 y3="2.482385"
                                 z3="-0.658749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.862927"
                                 y3="3.9152"
                                 z3="-0.618653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.969338"
                                 y3="4.216578"
                                 z3="-0.067071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.748327"
                                 y3="4.340826"
                                 z3="-0.137693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.799569"
                                 y3="4.231797"
                                 z3="-1.660342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.185793"
                                 y3="2.499638"
                                 z3="1.582674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.438571"
                                 y3="-0.270452"
                                 z3="1.645519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.27252"
                                 y3="-1.564777"
                                 z3="1.998048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.797357"
                                 y3="-1.974202"
                                 z3="2.857214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.57515"
                                 y3="-2.209717"
                                 z3="1.478498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.126378"
                                 y3="0.342681"
                                 z3="2.229767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.091326"
                                 y3="0.242471"
                                 z3="-1.911214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.144225"
                                 y3="0.157326"
                                 z3="-2.622862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.328946"
                                 y3="-0.055726"
                                 z3="-2.258797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a18"
                                 x3="2.722066"
                                 y3="-0.319801"
                                 z3="-0.223636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.298165"
                                 y3="-2.35505"
                                 z3="-0.402624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.108562"
                                 y3="-2.73435"
                                 z3="-0.274781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="0.065297"
                                 y3="-2.034615"
                                 z3="-0.054584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.928934"
                                 y3="-3.817454"
                                 z3="-0.366343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.966131"
                                 y3="1.730723"
                                 z3="-0.010766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.94539"
                                 y3="2.43159"
                                 z3="0.217065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a25"
                                 x3="0.734044"
                                 y3="2.064971"
                                 z3="0.333874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.113745"
                                 y3="3.513583"
                                 z3="0.330639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a27"
                                 x3="2.902088"
                                 y3="-0.545681"
                                 z3="1.835299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.863307"
                                 y3="-0.441269"
                                 z3="2.542403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a29"
                                 x3="0.666202"
                                 y3="-0.216984"
                                 z3="2.179282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.001408"
                                 y3="-0.562499"
                                 z3="3.627739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.983387"
                                 y3="0.286852"
                                 z3="-3.704875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.315842"
                                 y3="0.199067"
                                 z3="-0.893887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.852623"
                                 y3="-0.108128"
                                 z3="-1.167832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.488526"
                                 y3="-1.440874"
                                 z3="-1.325267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.263102"
                                 y3="-2.492668"
                                 z3="-0.763016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-4.390874"
                                 y3="-2.20859"
                                 z3="-0.05173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-5.017085"
                                 y3="-0.845048"
                                 z3="0.005639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.074855"
                                 y3="-0.937168"
                                 z3="-0.27711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.902856"
                                 y3="-3.007707"
                                 z3="0.481017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.884366"
                                 y3="-3.509455"
                                 z3="-0.806376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.529885"
                                 y3="-1.66797"
                                 z3="-1.773544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.302723"
                                 y3="0.612924"
                                 z3="-1.76086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.430606"
                                 y3="1.203623"
                                 z3="-0.477232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.811209"
                                 y3="0.220119"
                                 z3="-1.875157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.029524"
                                 y3="-0.522535"
                                 z3="1.053907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C15H18O10Rh2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">545.9654999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8.C5H6O2.4CHO2.2Rh/c1-2-4-6-5-3-1;1-3-4-5(6)7-2;4*2-1-3;;/h1-4H,5-6H2;3H,1H2,2H3;4*1H;;/q;;4*-2;2*+4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,35,33,36,32,37;11,5,10,2,3,9,4;16,15,17;20,19,21;24,23,25;28,27,29;1;18/E:(1,2)(3,4)(5,6);;4*(2,3);;/CRV:1.3,2.3,3.3,4.3;1.3,3.3,4.2,5.3,6.1;4*1.3,2-1,3-1;;/rA:45RhC3C3OCHHHO1C3C3HHHOC3ORhOC3OHOC3OHOC3OHHCC3C3C3C3CHHHHHHHH/rB:s1;s2;s3;s4;s5;s5;s5;s3;s2;s10;s11;s11;s10;s1;s15;s16;s1s17;s18;s19;s1s20;s20;s18;s23;s1s24;s24;s18;s27;s1s28;s28;s16;;s32;s33;s34;s35;s32s36;s37;s36;s35;s34;s33;s32;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2675629 0.1374007 0.1209337</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1553.81021148</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 45.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 8.10D+02 1.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 6.08D+02 4.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 1.27D+01 6.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 1.14D-01 5.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 2.53D-04 1.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">127 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 4.15D-07 5.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 5.62D-10 3.03D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 3.54D-14 1.00D-09 XBig12= 7.44D-13 1.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 3.54D-14 1.00D-09 XBig12= 1.44D-15 3.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 9 Test12= 3.54D-14 1.00D-09 XBig12= 8.69D-16 2.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 861 with 138 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 275.44 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23929.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  1 00:20:35 2022</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-19.18459 -19.16243 -19.15836 -19.15703 -19.15573 -19.15338 -19.15294 -19.15089 -19.14885 -19.13138 -10.30915 -10.30841 -10.30497 -10.30133 -10.29847 -10.24908 -10.23355 -10.22962 -10.22839 -10.22196 -10.22194 -10.21850 -10.21104 -10.19624 -10.19524 -3.14359 -3.09117 -1.94536 -1.94341 -1.93616 -1.89946 -1.89902 -1.87423 -1.09969 -1.07946 -1.07390 -1.07075 -1.06750 -1.00961 -0.99790 -0.99258 -0.98917 -0.98606 -0.88162 -0.80482 -0.78386 -0.78118 -0.73889 -0.68406 -0.65567 -0.63408 -0.61175 -0.60355 -0.59472 -0.59090 -0.58235 -0.54772 -0.53742 -0.51954 -0.50945 -0.50301 -0.49497 -0.49416 -0.49218 -0.48705 -0.48536 -0.48019 -0.47342 -0.46887 -0.46792 -0.46349 -0.46112 -0.45549 -0.44380 -0.43880 -0.43109 -0.42893 -0.42549 -0.41835 -0.40932 -0.40772 -0.39190 -0.38088 -0.37076 -0.36480 -0.36419 -0.35514 -0.35011 -0.34774 -0.34385 -0.33345 -0.31893 -0.31792 -0.31684 -0.31361 -0.30806 -0.30721 -0.30412 -0.29791 -0.29649 -0.29472 -0.28541 -0.27096 -0.26575 -0.25703 -0.25545 -0.24906 -0.20678 -0.20485 -0.20268 -0.20165</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="319">-0.12143 -0.05991 -0.05751 -0.03329 -0.02380 0.00911 0.01283 0.01376 0.02156 0.02861 0.03179 0.04080 0.04400 0.04632 0.05322 0.06856 0.07165 0.09004 0.09636 0.10663 0.11251 0.11773 0.12695 0.12947 0.13632 0.13990 0.14465 0.14711 0.15053 0.15409 0.15768 0.16383 0.16582 0.18018 0.18864 0.18972 0.19758 0.20207 0.21036 0.21653 0.22808 0.24594 0.25666 0.26451 0.26935 0.27545 0.28596 0.30066 0.31127 0.31642 0.32859 0.33620 0.34474 0.35101 0.36268 0.36621 0.36998 0.37986 0.38454 0.39330 0.39659 0.40376 0.41875 0.43282 0.45146 0.45810 0.46164 0.48934 0.49538 0.50225 0.50996 0.52302 0.52695 0.53985 0.54839 0.55098 0.56437 0.56927 0.57620 0.58169 0.58430 0.58973 0.59907 0.60485 0.60729 0.60794 0.61699 0.61984 0.62689 0.62800 0.64311 0.64764 0.68207 0.68512 0.69473 0.69610 0.70261 0.71770 0.72116 0.72537 0.74472 0.75536 0.77201 0.77997 0.79470 0.80071 0.80762 0.81405 0.82277 0.82414 0.82656 0.83026 0.83215 0.83657 0.83952 0.84196 0.84537 0.85125 0.85648 0.86143 0.86417 0.86786 0.87758 0.88219 0.89119 0.89431 0.91015 0.92108 0.93388 0.94013 0.94589 0.96847 0.97117 0.97388 0.98094 0.99541 0.99822 0.99937 1.01914 1.02424 1.03707 1.04818 1.05005 1.05587 1.06767 1.07710 1.08020 1.09677 1.10542 1.10719 1.12473 1.13121 1.13854 1.14563 1.14861 1.15427 1.15906 1.18080 1.18510 1.19046 1.21696 1.22871 1.23302 1.24670 1.25987 1.28009 1.28847 1.30287 1.30610 1.31327 1.33413 1.34050 1.35157 1.35577 1.38582 1.39111 1.40247 1.41780 1.42628 1.43649 1.44200 1.44825 1.46342 1.46506 1.46882 1.47493 1.48637 1.49283 1.50191 1.50876 1.51926 1.53001 1.54319 1.54948 1.57433 1.58045 1.59595 1.60669 1.65079 1.68764 1.69490 1.69721 1.70131 1.70273 1.71454 1.71801 1.72220 1.72565 1.73321 1.74262 1.75496 1.76593 1.77060 1.77405 1.78633 1.79793 1.80805 1.81028 1.81450 1.81788 1.83903 1.84093 1.85262 1.86838 1.87152 1.88186 1.89350 1.90274 1.90691 1.90922 1.93712 1.95046 1.95602 1.96976 1.97603 1.98048 1.99595 2.02364 2.03035 2.03426 2.03952 2.05319 2.07211 2.08201 2.09981 2.12472 2.12635 2.13921 2.14928 2.15802 2.16772 2.17517 2.18353 2.18542 2.19479 2.20451 2.20669 2.20861 2.21844 2.22534 2.23672 2.24482 2.25541 2.26105 2.28722 2.29852 2.30911 2.32679 2.34051 2.35288 2.35380 2.36059 2.36197 2.37096 2.38447 2.41534 2.45397 2.46016 2.47731 2.49118 2.49911 2.53539 2.53909 2.55182 2.57155 2.59123 2.61399 2.62021 2.63087 2.64900 2.67172 2.67498 2.68063 2.68407 2.68679 2.69413 2.70358 2.81141 2.87791 2.88686 2.89109 2.89336 2.90024 2.90345 2.90918 2.91154 2.91760 2.92029 2.94354 3.01986 3.05025 3.06178 3.06592 3.07799 3.11745 3.13001 3.18083 5.82872 10.92862</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Rh C C O C H H H O C C H H H O C O Rh O C O H O C O H O C O H H C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.441384 -0.208889 0.633310 -0.448852 -0.214604 0.186358 0.164466 0.160022 -0.429931 -0.053202 -0.322383 0.148807 0.206091 0.159195 -0.470399 0.433827 -0.448901 0.487453 -0.443368 0.433759 -0.480247 0.135067 -0.454903 0.441605 -0.459736 0.139931 -0.455932 0.438245 -0.447423 0.142308 0.137197 -0.302231 -0.187507 -0.027752 -0.109762 -0.068941 -0.313788 0.168469 0.163157 0.157807 0.209870 0.242003 0.173304 0.165136 0.179979</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="27">1 2 3 4 5 9 10 11 15 16 17 18 19 20 21 23 24 25 27 28 29 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Rh C C O C O C C O C O Rh O C O O C O O C O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.441384 -0.208889 0.633310 -0.448852 0.296242 -0.429931 0.105993 0.032514 -0.470399 0.571024 -0.448901 0.487453 -0.443368 0.568826 -0.480247 -0.454903 0.581536 -0.459736 -0.455932 0.580553 -0.447423 0.036209 0.054496 0.182118 0.048045 0.094216 0.034660</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">347.742 18.718 256.188 -4.447 -1.145 222.381</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">650.265 9.526 434.701 -37.344 22.932 407.020</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">-182.3169 -8.0162 -4.8256 -0.0009 -0.0009 -0.0006 3.6067 29.5996 42.2273</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">-182.3168 29.5760 42.2231 63.2243 74.4100 76.4964 87.3383 99.1720 109.0234 121.3190 126.1404 140.7289 143.9692 145.2102 150.0796 155.8245 161.9208 176.5541 177.3292 185.7461 196.9309 210.2071 226.2220 230.8279 246.9536 259.8607 260.5766 269.9810 300.1841 300.7976 312.0925 354.0962 356.8595 361.5185 367.2172 372.0714 379.6204 402.7271 407.2175 407.9583 416.5356 431.1429 432.7443 441.4317 455.6991 473.6334 502.8052 541.4634 587.1238 680.4183 714.4933 726.6246 786.4314 787.0748 791.1456 805.4045 809.8776 820.2290 844.8395 905.5742 911.2181 926.9746 978.6908 992.0474 1001.5982 1006.2830 1015.7350 1025.5962 1034.5676 1036.9115 1037.4844 1038.4410 1043.6977 1074.9534 1101.4570 1113.7793 1182.3763 1203.5915 1205.3601 1214.2457 1225.4349 1229.6119 1285.4766 1286.1052 1359.1891 1363.2022 1366.7344 1369.4650 1374.7603 1376.0982 1381.1880 1408.6717 1410.6242 1413.0273 1415.6905 1422.4666 1465.2331 1479.8321 1487.3175 1493.2827 1511.0250 1521.5920 1523.4656 1556.8336 1600.2200 1607.6029 1631.4981 1637.9124 1649.7087 1700.5047 1763.0689 3026.6321 3042.5084 3046.9302 3050.3392 3058.0115 3060.7715 3072.5123 3072.7463 3111.0465 3133.8296 3152.6106 3177.5510 3179.1617 3183.0652 3210.5566 3232.8610 3264.7715 3286.5923</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">7.1883 5.6457 4.7528 5.9192 7.2569 5.2359 8.3144 4.9301 5.0385 4.5697 5.1585 4.6128 5.0653 3.9411 2.0138 2.7283 7.7820 4.8561 6.9903 5.5384 4.3625 10.5361 2.3655 3.9681 11.1399 15.7047 15.1254 3.6889 8.0379 2.5258 2.6840 3.8147 6.1796 4.8478 6.3813 3.0136 9.0945 10.0689 8.1214 4.6626 3.2308 5.9505 6.6097 9.1011 9.4005 4.2069 2.9452 3.3764 5.6727 2.2287 1.2478 2.8850 6.9117 11.6541 4.7347 1.7294 11.0859 11.9936 3.9945 3.2072 2.1530 1.7678 1.3825 2.5401 2.1808 1.7736 2.1242 1.1809 1.6403 1.6280 1.6414 1.6295 1.7740 1.9316 1.9186 1.5701 1.2942 2.2683 1.0748 1.2577 1.4781 1.1659 4.1126 1.2524 1.4057 6.0735 7.6331 8.1731 6.2449 1.4123 1.5368 1.1471 1.1568 1.1717 1.1844 1.5864 1.3516 1.6706 1.2140 1.1124 1.0489 1.1660 1.0473 3.6424 9.6557 9.7142 4.9433 5.0425 3.7276 9.4582 11.2629 1.0742 1.0665 1.0856 1.0858 1.0860 1.0862 1.0924 1.0298 1.0920 1.0855 1.1064 1.0645 1.1082 1.0872 1.0945 1.0880 1.0919 1.1135</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.1408 0.0029 0.0050 0.0139 0.0237 0.0181 0.0374 0.0286 0.0353 0.0396 0.0484 0.0538 0.0619 0.0490 0.0267 0.0390 0.1202 0.0892 0.1295 0.1126 0.0997 0.2743 0.0713 0.1246 0.4003 0.6248 0.6051 0.1584 0.4267 0.1346 0.1540 0.2818 0.4637 0.3733 0.5070 0.2458 0.7722 0.9622 0.7935 0.4572 0.3303 0.6517 0.7293 1.0449 1.1502 0.5560 0.4387 0.5832 1.1521 0.6079 0.3753 0.8975 2.5186 4.2536 1.7460 0.6609 4.2841 4.7541 1.6798 1.5496 1.0533 0.8950 0.7802 1.4729 1.2890 1.0581 1.2912 0.7318 1.0344 1.0313 1.0409 1.0353 1.1385 1.3151 1.3714 1.1476 1.0660 1.9360 0.9200 1.0926 1.3078 1.0386 4.0041 1.2205 1.5300 6.6498 8.4007 9.0311 6.9539 1.5757 1.7273 1.3412 1.3563 1.3784 1.3986 1.8912 1.7097 2.1555 1.5822 1.4615 1.4110 1.5905 1.4321 5.2015 14.5678 14.7917 7.7525 7.9703 5.9771 16.1144 20.6272 5.7979 5.8167 5.9380 5.9527 5.9834 5.9954 6.0763 5.7289 6.2269 6.2813 6.4787 6.3326 6.5992 6.4901 6.6470 6.6998 6.8573 7.0866</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">140.2678 0.6058 0.1766 0.6161 1.5483 0.0803 0.5653 1.5666 4.6401 1.4772 1.1174 3.3303 2.4766 2.2577 1.2593 1.2701 0.2969 1.6410 5.1601 0.4675 4.8357 0.4283 4.7423 6.3800 0.8488 0.2392 1.7167 17.3808 5.6352 0.1966 4.9396 17.6122 8.1603 5.9304 1.0775 0.2197 5.2783 1.4152 5.2629 2.3508 7.3152 79.6984 70.8523 5.2905 16.6943 30.5477 0.4945 6.4331 3.7466 31.9157 13.8341 108.3467 14.3059 35.5385 47.1134 2.4393 0.4647 5.3280 4.1341 12.5594 42.8986 6.9440 3.0959 2.8916 3.2194 1.8669 1.2165 21.4559 0.0134 0.0079 0.0351 0.0101 0.2802 11.0694 67.3037 11.5058 4.9628 122.1964 14.2520 7.6796 12.3098 35.7558 299.8810 47.7518 5.9381 122.8211 208.5465 75.5628 106.1809 1.2842 4.4396 11.3257 18.0370 16.6777 17.7568 8.2964 19.8346 10.5781 16.1732 35.8655 2.8278 34.1544 4.4486 132.7347 6.3568 1.2289 21.8741 12.6679 41.6442 731.0879 191.6394 16.3195 25.6847 81.4572 88.5322 81.7691 82.9287 18.6940 40.0766 8.8270 10.3374 15.9094 15.2125 14.4699 5.0047 15.0561 9.8565 0.5501 1.6580</array>
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</module>
