<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252628</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.29484"
                        y3="1.57865"
                        z3="0.21367"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.06845"
                        y3="-1.91788"
                        z3="-0.61864"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.41329"
                        y3="-0.02999"
                        z3="0.74271"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.23043"
                        y3="0.77811"
                        z3="0.05366"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.70046"
                        y3="0.10455"
                        z3="-1.49427"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.74356"
                        y3="-1.42596"
                        z3="0.00906"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.43345"
                        y3="0.38862"
                        z3="-0.55685"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.37343"
                        y3="-0.75877"
                        z3="0.15032"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.02585"
                        y3="0.58174"
                        z3="-1.99388"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.02754"
                        y3="-0.93336"
                        z3="1.61755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.96327"
                        y3="0.13521"
                        z3="-0.54149"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.90856"
                        y3="-0.55913"
                        z3="0.05013"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.84855"
                        y3="-0.21731"
                        z3="0.90005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.64038"
                        y3="1.12988"
                        z3="-0.01284"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.62823"
                        y3="1.28431"
                        z3="-2.53309"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.0497"
                        y3="0.96865"
                        z3="-2.05439"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.01157"
                        y3="-0.37084"
                        z3="-2.54939"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.01743"
                        y3="0.04463"
                        z3="2.12804"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.72781"
                        y3="-1.57658"
                        z3="2.15925"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.98147"
                        y3="-1.36908"
                        z3="1.72733"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.61912"
                        y3="1.95854"
                        z3="0.10716"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.53116"
                        y3="-2.71517"
                        z3="-0.25931"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.38131"
                        y3="0.63537"
                        z3="0.46637"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.14872"
                        y3="-1.15064"
                        z3="0.41405"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9624"
                        y3="-0.25952"
                        z3="1.98786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.66994"
                        y3="2.1274"
                        z3="0.43729"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.24446"
                        y3="0.40966"
                        z3="0.55164"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.93362"
                        y3="1.1421"
                        z3="-1.06687"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C8H14O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.08199999999994</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/C8H14O6/c1-7(11,5(9)13-3)8(2,12)6(10)14-4/h11-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.1,10.1/rA:28OOOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s7;s4s6s8;s3;s4;s9;s9;s9;s10;s10;s10;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18836.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000252628.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000252628</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 21 8 22 11 13 12 14 11 12 8 9 11 10 12 15 16 17 18 19 20 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4245 0.9955 1.424 0.9894 1.3707 1.456 1.3754 1.4547 1.2051 1.2043 1.5709 1.521 1.5507 1.5175 1.5513 1.101 1.0962 1.1034 1.1041 1.0943 1.1045 1.095 1.0943 1.0946 1.0948 1.0965 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 8 11 12 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 15 15 16 8 8 8 18 18 19 3 3 5 4 4 6 3 3 3 23 23 24 4 4 4 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">21 22 13 14 8 9 11 9 11 11 7 10 12 10 12 12 15 16 17 16 17 17 18 19 20 19 20 20 5 7 7 6 8 8 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">110.5036 111.0787 116.1281 117.5033 108.4648 112.0621 103.1295 111.2827 112.5133 109.148 103.9711 112.3113 106.3681 113.7166 112.6575 107.6263 111.3678 112.273 110.8444 107.6147 106.5109 107.9753 110.7574 113.6017 110.4688 108.5312 105.4418 107.6673 122.4675 110.6614 126.8566 122.5222 110.8871 126.5632 109.6725 109.3992 102.4092 110.7831 111.9033 112.3318 103.1621 110.5862 107.8494 111.8358 112.2519 110.8314</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">21 21 21 22 22 22 13 13 11 11 11 14 14 12 12 12 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 2 2 2 7 7 7 12 12 12 2 2 7 7 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">7 7 7 8 8 8 11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">8 9 11 7 10 12 5 7 23 24 25 6 8 26 27 28 2 10 12 2 10 12 2 10 12 15 16 17 15 16 17 15 16 17 3 5 3 5 3 5 18 19 20 18 19 20 18 19 20 4 6 4 6 4 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-73.2787 49.9673 167.2228 -179.9145 56.711 -60.7837 1.3134 -177.3865 57.566 -64.1293 176.5329 -0.8069 -179.0107 155.848 36.1208 -85.2139 -174.6663 -52.214 70.5913 61.6193 -175.9283 -53.1231 -61.2356 61.2167 -175.978 66.2759 -54.4811 -175.3312 -172.0806 67.1624 -53.6877 -47.3134 -168.0704 71.0796 60.0962 -118.5328 -56.5661 124.8049 179.389 0.7599 163.0205 -74.5332 46.5713 45.2895 167.7358 -71.1597 -80.2359 42.2104 163.315 -145.9119 35.9738 -32.6284 149.2573 93.5251 -84.5893</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5960 LenP2D= 20229.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 168 RedAO= T EigKep= 2.23D-03 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 138</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="78">0.00094 0.00142 0.00301 0.00467 0.00785 0.00895 0.01001 0.01105 0.01624 0.02038 0.02115 0.04025 0.04452 0.04947 0.05546 0.05640 0.05693 0.05835 0.05982 0.06383 0.06763 0.08944 0.09601 0.10163 0.10244 0.10631 0.10663 0.13999 0.15043 0.15764 0.15975 0.15994 0.16001 0.16006 0.16018 0.16033 0.16056 0.16096 0.16307 0.16403 0.16540 0.16790 0.17506 0.18903 0.20245 0.23621 0.24349 0.25149 0.25426 0.25877 0.26947 0.27683 0.30250 0.30631 0.32435 0.33078 0.33319 0.33573 0.33966 0.34118 0.34257 0.34271 0.34289 0.34326 0.34335 0.34402 0.35606 0.36056 0.37544 0.38217 0.40858 0.42336 0.48440 0.49745 0.50567 0.51461 0.86174 1.02702</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.45157102D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169186 0.00000247 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000238 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">2.77705 1.88136 2.76463 1.88332 2.62023 2.80476 2.62851 2.81629 2.36042 2.36836 3.01388 2.91443 2.93012 2.91891 2.91460 2.08065 2.08892 2.08229 2.08145 2.08719 2.07664 2.08381 2.08406 2.07639 2.07538 2.08175 2.08318 1.86765 1.89482 2.00974 2.02623 1.93024 1.94058 1.84329 1.93581 1.92595 1.88535 1.87036 1.91005 1.88426 1.99710 1.90235 1.89671 1.90885 1.93237 1.93444 1.89232 1.88510 1.90966 1.94041 1.91602 1.89453 1.91564 1.89357 1.90305 2.14762 1.96140 2.17391 2.15353 1.96485 2.16470 1.91945 1.92279 1.82652 1.90751 1.94120 1.94528 1.82775 1.91355 1.91934 1.94377 1.94508 1.91276 -1.00240 1.15632 -3.08611 -2.11683 1.99157 -0.07000 0.00782 -3.11037 1.05672 -1.04695 -3.13997 0.00944 -3.11714 3.10870 1.02146 -1.08277 -2.91067 -0.78974 1.33759 1.21105 -2.95121 -0.82388 -0.87757 1.24336 -2.91249 1.04004 -1.04408 3.11654 -3.08760 1.11146 -1.01110 -0.97487 -3.05899 1.10163 0.94834 -2.16943 -1.13820 2.02721 3.02612 -0.09165 2.99022 -1.16993 0.90870 0.89123 3.01427 -1.19028 -1.23918 0.88385 2.96249 -3.05732 0.09940 -1.03128 2.12544 1.15576 -1.97071</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">-0.00004 -0.00001 -0.00002 0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00005 -0.00003 0.00002 -0.00002 0.00001 0.00006 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00009 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00012 0.00001 0.00004 0.00009 -0.00004 0.00006 0.00003 0.00007 0.00003 -0.00002 0.00027 -0.00007 0.00007 0.00000 -0.00013 0.00001 0.00004 -0.00005 -0.00005 0.00001 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00019 0.00000 -0.00023 0.00005 -0.00005 -0.00008 -0.00006 -0.00008 0.00022 0.00000 0.00002 0.00007 -0.00009 0.00007 -0.00007 0.00006 0.00002 -0.00008 -0.00008 0.00000 0.00008 -0.00014 0.00033 -0.00018 0.00004 0.00009 -0.00016 0.00003 -0.00002 -0.00001 -0.00007 0.00008 -0.00001 0.00005 -0.00008 0.00004 -0.00001 0.00003 -0.00002 -0.00006 0.00006 0.00007 -0.00006 -0.00001 0.00000 0.00042 0.00034 0.00053 0.00159 0.00169 0.00172 -0.00022 -0.00004 -0.00108 -0.00104 -0.00100 -0.00036 0.00038 0.00117 0.00125 0.00117 0.00087 0.00084 0.00075 0.00093 0.00090 0.00081 0.00075 0.00072 0.00063 -0.00013 -0.00008 -0.00014 -0.00014 -0.00009 -0.00015 -0.00014 -0.00008 -0.00014 0.00093 0.00112 0.00096 0.00115 0.00095 0.00113 -0.00215 -0.00196 -0.00206 -0.00210 -0.00192 -0.00202 -0.00209 -0.00191 -0.00201 -0.00060 0.00015 -0.00052 0.00023 -0.00062 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">-0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00009 -0.00002 -0.00002 -0.00002 -0.00017 -0.00007 -0.00007 0.00024 -0.00011 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00008 -0.00013 -0.00015 -0.00005 0.00010 -0.00002 0.00000 -0.00002 0.00001 -0.00008 -0.00016 -0.00001 -0.00023 0.00005 0.00041 -0.00008 -0.00012 -0.00007 0.00013 -0.00010 0.00011 0.00004 0.00004 0.00006 0.00000 -0.00006 0.00005 -0.00010 0.00007 -0.00001 -0.00006 0.00000 0.00005 -0.00004 0.00003 -0.00005 -0.00006 0.00003 0.00006 -0.00001 0.00001 -0.00009 -0.00006 0.00005 0.00002 0.00006 0.00148 0.00152 0.00141 -0.00183 -0.00178 -0.00155 0.00032 0.00012 -0.00132 -0.00135 -0.00127 0.00020 -0.00017 0.00008 0.00007 0.00009 -0.00086 -0.00096 -0.00072 -0.00090 -0.00100 -0.00076 -0.00080 -0.00089 -0.00065 -0.00119 -0.00095 -0.00104 -0.00108 -0.00084 -0.00093 -0.00113 -0.00089 -0.00098 0.00009 -0.00012 -0.00004 -0.00025 0.00002 -0.00018 -0.00189 -0.00189 -0.00197 -0.00170 -0.00171 -0.00179 -0.00221 -0.00221 -0.00229 0.00172 0.00135 0.00163 0.00125 0.00191 0.00153</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">0.00011 0.00002 0.00002 0.00012 -0.00007 0.00006 0.00012 0.00005 0.00001 -0.00004 0.00010 -0.00014 0.00000 0.00024 -0.00025 0.00004 0.00003 -0.00005 -0.00003 0.00003 0.00005 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00016 -0.00033 -0.00015 -0.00028 0.00016 -0.00007 -0.00008 -0.00008 -0.00007 0.00014 -0.00016 0.00001 -0.00016 -0.00004 0.00048 -0.00015 -0.00006 -0.00005 0.00005 -0.00018 0.00012 0.00013 -0.00010 0.00040 -0.00018 -0.00002 0.00014 -0.00025 0.00010 -0.00003 -0.00007 -0.00008 0.00012 -0.00005 0.00008 -0.00013 -0.00003 0.00001 0.00009 -0.00003 -0.00005 -0.00003 0.00002 -0.00002 0.00001 0.00006 0.00189 0.00186 0.00194 -0.00024 -0.00009 0.00017 0.00010 0.00008 -0.00240 -0.00239 -0.00227 -0.00016 0.00022 0.00126 0.00132 0.00126 0.00000 -0.00012 0.00002 0.00003 -0.00010 0.00005 -0.00005 -0.00017 -0.00003 -0.00132 -0.00103 -0.00118 -0.00122 -0.00093 -0.00108 -0.00126 -0.00097 -0.00113 0.00102 0.00100 0.00092 0.00090 0.00097 0.00095 -0.00403 -0.00385 -0.00403 -0.00381 -0.00363 -0.00381 -0.00430 -0.00412 -0.00430 0.00113 0.00151 0.00111 0.00149 0.00129 0.00166</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">2.77716 1.88138 2.76465 1.88344 2.62016 2.80482 2.62862 2.81634 2.36043 2.36832 3.01399 2.91429 2.93012 2.91915 2.91436 2.08069 2.08895 2.08224 2.08143 2.08722 2.07669 2.08381 2.08409 2.07638 2.07540 2.08176 2.08319 1.86750 1.89449 2.00959 2.02595 1.93040 1.94052 1.84321 1.93574 1.92588 1.88549 1.87020 1.91006 1.88410 1.99706 1.90284 1.89656 1.90879 1.93232 1.93449 1.89214 1.88522 1.90979 1.94031 1.91642 1.89435 1.91563 1.89371 1.90280 2.14772 1.96137 2.17384 2.15346 1.96497 2.16465 1.91952 1.92267 1.82649 1.90752 1.94129 1.94525 1.82770 1.91352 1.91936 1.94376 1.94509 1.91282 -1.00051 1.15818 -3.08416 -2.11706 1.99148 -0.06984 0.00792 -3.11029 1.05432 -1.04934 3.14095 0.00928 -3.11692 3.10996 1.02278 -1.08152 -2.91067 -0.78987 1.33761 1.21108 -2.95130 -0.82382 -0.87762 1.24319 -2.91252 1.03872 -1.04511 3.11536 -3.08882 1.11053 -1.01219 -0.97613 -3.05996 1.10051 0.94936 -2.16844 -1.13728 2.02811 3.02709 -0.09071 2.98618 -1.17378 0.90467 0.88742 3.01064 -1.19409 -1.24349 0.87973 2.95819 -3.05619 0.10091 -1.03017 2.12693 1.15704 -1.96904</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">0.000090 0.000021 0.007952 0.001692</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.105521e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 21 8 22 11 13 12 14 11 12 8 9 11 10 12 15 16 17 18 19 20 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4695 0.9956 1.463 0.9966 1.3866 1.4842 1.3909 1.4903 1.2491 1.2533 1.5949 1.5423 1.5506 1.5446 1.5423 1.101 1.1054 1.1019 1.1015 1.1045 1.0989 1.1027 1.1028 1.0988 1.0982 1.1016 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 8 11 12 1 1 1 8 8 9 2 2 2 7 7 10 7 7 7 15 15 16 8 8 8 18 18 19 3 3 5 4 4 6 3 3 3 23 23 24 4 4 4 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">21 22 13 14 8 9 11 9 11 11 7 10 12 10 12 12 15 16 17 16 17 17 18 19 20 19 20 20 5 7 7 6 8 8 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">107.0087 108.5652 115.1497 116.0945 110.5948 111.1871 105.6128 110.9139 110.3488 108.0227 107.1637 109.438 107.9599 114.4252 108.9967 108.6734 109.3688 110.7164 110.8353 108.4219 108.0086 109.4155 111.1774 109.7801 108.5483 109.7584 108.4937 109.0369 123.0493 112.3802 124.5557 123.3884 112.5774 124.0283 109.9761 110.1679 104.6517 109.2922 111.2225 111.4563 104.7221 109.6383 109.9698 111.37 111.4447 109.5933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">21 21 21 22 22 22 13 13 11 11 11 14 14 12 12 12 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 2 2 2 7 7 7 12 12 12 2 2 7 7 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">7 7 7 8 8 8 11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">8 9 11 7 10 12 5 7 23 24 25 6 8 26 27 28 2 10 12 2 10 12 2 10 12 15 16 17 15 16 17 15 16 17 3 5 3 5 3 5 18 19 20 18 19 20 18 19 20 4 6 4 6 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-57.4332 66.2523 -176.8208 -121.2853 114.1085 -4.0108 0.4482 -178.2111 60.5456 -59.9857 180.093 0.5407 -178.5988 178.1154 58.5255 -62.0382 -166.7693 -45.2488 76.6382 69.3879 -169.0917 -47.2046 -50.2811 71.2393 -166.8736 59.5898 -59.8216 178.5645 -176.9066 63.6819 -57.932 -55.8557 -175.2671 63.119 54.3361 -124.2995 -65.2141 116.1504 173.3841 -5.2514 171.3268 -67.0321 52.0648 51.0637 172.7048 -68.1983 -71.0 50.6411 169.738 -175.1715 5.6954 -59.0881 121.7789 66.2199</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.294842"
                                 y3="1.578653"
                                 z3="0.213673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.068448"
                                 y3="-1.917877"
                                 z3="-0.618644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.41329"
                                 y3="-0.02999"
                                 z3="0.742707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.230431"
                                 y3="0.778112"
                                 z3="0.053662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.700464"
                                 y3="0.104549"
                                 z3="-1.494272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.743558"
                                 y3="-1.425955"
                                 z3="0.009058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.433446"
                                 y3="0.388619"
                                 z3="-0.556845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.373427"
                                 y3="-0.75877"
                                 z3="0.150324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.025848"
                                 y3="0.58174"
                                 z3="-1.993882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.027539"
                                 y3="-0.933355"
                                 z3="1.617545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.963272"
                                 y3="0.135206"
                                 z3="-0.541485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.908557"
                                 y3="-0.559133"
                                 z3="0.050129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.848552"
                                 y3="-0.217305"
                                 z3="0.900045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.640377"
                                 y3="1.129877"
                                 z3="-0.01284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.62823"
                                 y3="1.284307"
                                 z3="-2.533091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.049697"
                                 y3="0.968648"
                                 z3="-2.054393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.011571"
                                 y3="-0.370836"
                                 z3="-2.549393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.017432"
                                 y3="0.044628"
                                 z3="2.12804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.727806"
                                 y3="-1.576578"
                                 z3="2.159254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.98147"
                                 y3="-1.369082"
                                 z3="1.727325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.61912"
                                 y3="1.958543"
                                 z3="0.107157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.531159"
                                 y3="-2.715172"
                                 z3="-0.259314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.381305"
                                 y3="0.635372"
                                 z3="0.466371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.148717"
                                 y3="-1.150637"
                                 z3="0.414047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.962399"
                                 y3="-0.259516"
                                 z3="1.98786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.669936"
                                 y3="2.127399"
                                 z3="0.437291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.244465"
                                 y3="0.409655"
                                 z3="0.551642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.933624"
                                 y3="1.142097"
                                 z3="-1.066873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H14O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.08199999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O6/c1-7(11,5(9)13-3)8(2,12)6(10)14-4/h11-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.1,10.1/rA:28OOOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s7;s4s6s8;s3;s4;s9;s9;s9;s10;s10;s10;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.612541 0.000000 2.712090 3.402413 0.000000 2.653954 3.520586 4.763608 0.000000 3.298041 3.538899 2.259346 5.211863 0.000000 4.278015 2.791453 5.392591 2.263449 5.851480 0.000000 1.424461 2.361279 2.404964 2.760555 2.469582 3.702199 0.000000 2.431901 1.424027 2.940719 2.412429 3.591493 2.466295 1.570870 0.000000 2.443354 2.853275 3.716521 3.015159 2.812490 3.927920 1.520961 2.552528 0.000000 2.895681 2.443665 2.745734 3.198059 4.266456 3.194784 2.586135 1.517516 3.916366 0.000000 2.331837 2.889462 1.370750 4.284235 1.205071 4.989446 1.550749 2.595757 2.503088 3.125150 0.000000 3.074385 2.383158 4.408857 1.375442 4.905988 1.204281 2.598390 1.551296 3.004025 2.476906 3.977835 0.000000 4.040474 4.532246 1.455960 6.217817 2.674780 6.760962 3.761997 4.322080 4.901455 4.006447 2.399282 5.829538 0.000000 3.967198 4.734393 6.209914 1.454685 6.591828 2.708697 4.176295 3.777112 4.158101 4.468521 5.715743 2.419901 7.663701 0.000000 2.782535 3.795319 3.955334 3.888376 2.600986 5.017668 2.178473 3.518266 1.100984 4.751404 2.658809 4.062830 4.940823 4.959488 0.000000 2.706292 3.369904 4.562162 2.423702 3.888973 3.586240 2.186046 2.881335 1.096187 4.259760 3.472967 2.738753 5.841920 3.302356 1.773198 0.000000 3.393418 2.475385 4.089297 3.622506 2.927357 3.905084 2.173706 2.754485 1.103356 4.204917 2.845507 3.237261 5.161842 4.692863 1.766361 1.779194 0.000000 2.468803 3.376844 2.768547 3.145462 4.508148 3.778328 2.738614 2.170157 4.156995 1.104119 3.304673 2.896839 4.031633 4.375008 4.861689 4.414218 4.695852 0.000000 3.845332 2.875405 3.776907 3.497994 5.284645 2.951150 3.547915 2.197770 4.732824 1.094330 4.179246 2.622551 4.937234 4.530559 5.660530 4.933215 4.916487 1.784562 0.000000 3.384042 2.628131 2.193798 4.210451 3.937666 4.102622 2.933816 2.166832 4.320622 1.104540 2.893841 3.438206 3.198616 5.534839 5.031540 4.887946 4.497501 1.757418 1.775174 0.000000 0.995484 3.982042 3.681535 1.998150 4.125713 3.997210 2.003361 2.728739 2.581070 3.315767 3.227080 2.829239 5.032204 3.135136 2.996896 2.416110 3.589016 2.855212 4.089009 4.032359 0.000000 4.398060 0.989393 4.109018 3.897244 4.463108 2.574648 3.263818 2.005042 3.759481 2.636495 3.798218 2.577108 5.173521 4.950999 4.744479 4.130584 3.321886 3.690109 2.680399 2.836678 4.688886 0.000000 4.201525 5.243724 2.095746 6.626142 2.636498 7.431142 4.085762 4.964977 5.047645 4.819130 2.666988 6.415798 1.094969 8.051184 4.848037 5.996758 5.403875 4.706752 5.819071 4.143274 5.184985 5.990415 0.000000 4.726682 4.409035 2.091787 6.674090 2.704554 6.909651 4.137050 4.546746 5.121157 4.351636 2.709724 6.096957 1.094259 8.127297 5.196961 6.132542 5.148402 4.629681 5.196888 3.435676 5.700303 4.980203 1.801850 0.000000 4.469629 5.078558 2.000707 6.570307 3.721595 7.088448 4.398763 4.735523 5.698078 4.063348 3.248061 6.189725 1.094570 7.983446 5.825725 6.555097 6.017317 3.959156 4.874633 3.191387 5.426522 5.592146 1.814176 1.818158 0.000000 4.008814 5.518149 6.461675 2.009956 6.957360 3.697010 4.566115 4.390819 4.645325 4.901864 6.054739 3.235708 7.889198 1.094779 5.292278 3.796952 5.358634 4.559962 5.033958 5.960297 3.073268 5.812717 8.188374 8.478054 8.145807 0.000000 4.699584 4.922001 6.674990 2.107149 7.246440 2.432403 4.807498 4.063399 4.930115 4.552174 6.309219 2.578087 8.124739 1.096486 5.832988 4.160581 5.323479 4.558732 4.347002 5.644159 3.967335 4.920451 8.629144 8.538088 8.358417 1.814884 0.000000 4.439629 4.950145 6.703110 2.070978 6.728321 3.027999 4.460847 4.215432 4.055127 5.174080 6.005268 2.871023 8.141192 1.094134 4.793801 3.053247 4.477878 5.198341 5.298713 6.186413 3.609829 5.206481 8.470280 8.530767 8.581555 1.817377 1.803520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2941543 0.4561085 0.4309207</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="168">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.13226 0.85951 0.93641 0.92076 1.13583 1.08391 1.25026 0.34070 0.32546 0.46764 1.13227 0.85949 0.93720 0.92599 1.27066 0.97816 1.21799 0.47924 0.20946 0.44322 1.13235 0.85929 0.95024 0.88233 1.05564 1.25214 1.13381 0.23152 0.46546 0.29613 1.13232 0.85936 0.94353 0.87771 1.08152 1.10308 1.26701 0.27982 0.27346 0.48338 1.13245 0.85921 0.97463 0.83272 1.22174 1.01831 1.17250 0.31748 0.36385 0.29676 1.13245 0.85921 0.97495 0.83113 1.19555 1.19092 1.02583 0.29860 0.32144 0.36332 1.17443 0.81375 0.74461 0.52534 0.87525 0.77433 0.87905 0.11983 -0.03342 -0.01465 1.17444 0.81378 0.74624 0.51259 0.85604 0.78824 0.88466 0.06740 -0.01705 0.00595 1.17416 0.81426 0.72053 0.71880 0.92740 0.94758 0.86928 0.20624 0.27245 0.14149 1.17417 0.81420 0.72332 0.70706 0.94144 0.94512 0.85514 0.19641 0.26310 0.13148 1.17455 0.81379 0.80548 0.20864 0.92437 0.73492 0.80965 0.05615 0.17120 0.06135 1.17459 0.81374 0.80821 0.23207 0.94359 0.79780 0.72118 0.06511 0.08660 0.16703 1.17434 0.81429 0.75383 0.66315 0.69187 0.97912 0.97702 0.05709 0.19685 0.19731 1.17433 0.81430 0.75212 0.67198 0.70071 0.96375 0.98495 0.06075 0.18361 0.19926 0.50738 0.24173 0.51377 0.26494 0.50449 0.22873 0.50276 0.23768 0.51440 0.26781 0.50268 0.22950 0.47184 0.15779 0.48079 0.15745 0.51279 0.24221 0.51378 0.24610 0.51572 0.25428 0.51493 0.25045 0.50942 0.23458 0.51426 0.24311</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3151 0.7878 2.2101</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2962</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.3881 -81.0533 -85.0501</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7274 7.7214 -4.0352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1091 -1.5561 -5.5529 -10.7274 7.7214 -4.0352</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.0684 8.4564 29.4480 -8.0036 34.8204 37.2266 -14.5567 6.7782 9.4621 -1.8076</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2123.4700 -506.3827 -579.8299 -91.2890 84.3734 5.6149 49.7594 13.6631 45.3313 -493.0564 -507.3813 -193.1738 10.2320 -11.7322 8.1670</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="O"
                                 id="a1"
                                 x3="0.388269"
                                 y3="1.691309"
                                 z3="0.191315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.045124"
                                 y3="-2.002311"
                                 z3="-0.355468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.534403"
                                 y3="0.039668"
                                 z3="0.755126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.309358"
                                 y3="0.741257"
                                 z3="0.327103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.672521"
                                 y3="-0.181185"
                                 z3="-1.547912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.5862"
                                 y3="-1.366294"
                                 z3="-0.624572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.489537"
                                 y3="0.413108"
                                 z3="-0.526682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.354265"
                                 y3="-0.717012"
                                 z3="0.217944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.037752"
                                 y3="0.56064"
                                 z3="-1.993877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.159249"
                                 y3="-0.754706"
                                 z3="1.749743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.997148"
                                 y3="0.050746"
                                 z3="-0.523077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.851985"
                                 y3="-0.506307"
                                 z3="-0.084144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.986355"
                                 y3="-0.259728"
                                 z3="0.826491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.756767"
                                 y3="1.015717"
                                 z3="0.101888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.672118"
                                 y3="1.306036"
                                 z3="-2.498096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.012231"
                                 y3="0.902128"
                                 z3="-2.047258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.140117"
                                 y3="-0.394653"
                                 z3="-2.533433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.303517"
                                 y3="0.242851"
                                 z3="2.193898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.870411"
                                 y3="-1.470109"
                                 z3="2.199578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.866355"
                                 y3="-1.086437"
                                 z3="1.963503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.579509"
                                 y3="1.918172"
                                 z3="0.247003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.762575"
                                 y3="-2.444273"
                                 z3="-0.736941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.555798"
                                 y3="0.500966"
                                 z3="0.266999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.190726"
                                 y3="-1.255487"
                                 z3="0.398768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.224682"
                                 y3="-0.226182"
                                 z3="1.898584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.918938"
                                 y3="2.018511"
                                 z3="0.519313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.362877"
                                 y3="0.259844"
                                 z3="0.626142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.982026"
                                 y3="0.986928"
                                 z3="-0.976841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H14O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.08199999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O6/c1-7(11,5(9)13-3)8(2,12)6(10)14-4/h11-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.1,10.1/rA:28OOOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s7;s4s6s8;s3;s4;s9;s9;s9;s10;s10;s10;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.749606 0.000000 2.766169 3.405820 0.000000 2.863255 3.679219 4.912988 0.000000 3.427675 3.411985 2.317723 5.402380 0.000000 4.343049 2.720441 5.486426 2.328969 5.469113 0.000000 1.469549 2.461922 2.442123 2.944562 2.482240 3.554716 0.000000 2.520332 1.462979 3.034062 2.441486 3.544968 2.472435 1.594879 0.000000 2.485224 3.041900 3.749892 3.305828 2.773301 3.531741 1.542250 2.584226 0.000000 2.951519 2.455646 2.979271 2.980735 4.384334 3.449855 2.639474 1.544622 3.972862 0.000000 2.406303 2.837874 1.386568 4.443603 1.249083 4.798477 1.550551 2.582190 2.502494 3.234890 0.000000 3.150260 2.431186 4.499207 1.390946 4.766496 1.253280 2.554190 1.542342 2.890772 2.508026 3.913923 0.000000 4.142007 4.468437 1.484216 6.394323 2.714797 6.821184 3.809400 4.406861 4.921275 4.275913 2.423773 5.914074 0.000000 4.200684 4.875658 6.399860 1.490316 6.744639 2.751717 4.334666 3.820057 4.358635 4.334969 5.867647 2.445273 7.880847 0.000000 2.731654 3.991132 3.956671 4.146073 2.667637 4.611733 2.171896 3.538794 1.101033 4.793951 2.689267 3.934826 4.948602 5.143853 0.000000 2.755978 3.523622 4.601717 2.710352 3.873023 3.105987 2.192395 2.861062 1.105408 4.229645 3.479128 2.557870 5.881684 3.487723 1.789812 0.000000 3.440504 2.708711 4.090948 3.933559 2.725783 3.467080 2.191260 2.813966 1.101900 4.308695 2.772809 3.159107 5.108898 4.911188 1.782307 1.801641 0.000000 2.566504 3.414904 3.188281 2.785092 4.799766 3.967842 2.838922 2.197340 4.213658 1.101457 3.565378 2.854552 4.530496 4.110811 4.908873 4.350210 4.790708 0.000000 3.951197 2.765810 3.994825 3.235255 5.315767 3.306136 3.581683 2.181842 4.746975 1.104492 4.236596 2.666043 5.190238 4.348642 5.670496 4.866543 4.957738 1.804337 0.000000 3.329428 2.625047 2.347482 4.012908 4.051142 4.323956 2.931151 2.161796 4.365811 1.098910 2.958878 3.452359 3.422082 5.409059 5.066312 4.854862 4.607431 1.785690 1.794239 0.000000 0.995571 4.015386 3.671977 2.093782 4.266699 3.946412 2.001666 2.644952 2.691737 3.095016 3.274059 2.758071 5.091775 3.306124 3.078449 2.546219 3.687526 2.583268 3.921431 3.750276 0.000000 4.391940 0.996609 4.389338 3.697611 4.192747 2.121385 3.126758 2.015429 3.354089 3.066306 3.726516 2.317039 5.456088 4.651918 4.384613 3.602451 2.871093 4.002647 3.095766 3.433588 4.475777 0.000000 4.334852 5.196156 2.130047 6.869623 2.702955 7.435704 4.143927 5.059110 5.052510 5.099697 2.715439 6.495967 1.102702 8.330124 4.834962 6.043150 5.304978 5.233785 6.088000 4.360041 5.327312 6.161771 0.000000 4.815114 4.279327 2.132563 6.800237 2.692329 6.854651 4.164069 4.580349 5.125453 4.582379 2.714375 6.108096 1.102837 8.270983 5.228176 6.140774 5.074079 5.066136 5.376252 3.678099 5.731517 5.219027 1.798824 0.000000 4.616232 5.069920 2.057964 6.789637 3.780154 7.352162 4.499102 4.902267 5.770678 4.418183 3.301976 6.398090 1.098776 8.274899 5.856552 6.653421 6.029497 4.561993 5.253372 3.467364 5.514184 6.061242 1.816715 1.819360 0.000000 4.332052 5.713671 6.754038 2.063751 7.249787 3.813341 4.806877 4.503421 4.908860 4.831144 6.321293 3.318307 8.232763 1.098244 5.539871 4.035164 5.623037 4.362164 4.928212 5.884337 3.352015 5.608675 8.613231 8.746442 8.559180 0.000000 4.981121 5.050879 6.901999 2.130287 7.376846 2.713889 4.989831 4.146064 5.130353 4.467917 6.466401 2.719572 8.367782 1.101616 6.017189 4.334332 5.539697 4.351616 4.203066 5.562902 4.148214 4.704511 8.929160 8.689768 8.694912 1.816977 0.000000 4.578234 5.053671 6.808881 2.135051 6.780385 2.758637 4.530650 4.182293 4.168297 5.008111 6.069008 2.750225 8.264458 1.102373 4.906843 3.157954 4.617771 4.913112 5.080238 6.037489 3.733917 4.711216 8.641628 8.585722 8.780078 1.818412 1.800904 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2718470 0.4330283 0.4272720</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5933 LenP2D= 20098.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 168 RedAO= T EigKep= 2.29D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 166 166 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-763.280982647156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.192816296187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088166350969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.521950146349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329133850162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.492600847899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029349298450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.605238291098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112637443199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.649781609409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044543318312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.649994403247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212793838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650165269409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170866161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650170392527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005123119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650094168527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076224000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650093927503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000241024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650094424585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650094511561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650094525636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650094526344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650094526366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.650094526372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-763.650094526</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.611489995383e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.874982039034e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.308722776197e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   402653184 MDV=   301777585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777585 LenY=   301748920</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.10819842e-01 3.09933939e-01 8.69521465e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002274964 0.032775863 0.014934350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009648949 -0.025911564 -0.013824491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007645214 0.002725099 0.011358117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006851743 0.013573153 0.004286152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036838721 0.000071277 -0.056445428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041538253 -0.054218943 -0.002638258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004171959 -0.005518042 -0.003707484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005249650 0.002224756 -0.001602516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002793191 -0.004619088 -0.017500253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010358322 0.003015505 0.019297617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040175294 -0.004529022 0.038300752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046677304 0.042144673 0.002579430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001142504 0.000724239 0.005708452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004883789 0.005928974 0.002587212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002215957 0.001404786 0.002390652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004183968 0.001255658 0.002472764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000366073 -0.000352195 0.001160993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001535666 -0.000090794 -0.001135056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008443634 -0.004584586 0.000072101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003733998 0.000159260 -0.002830119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002153914 -0.006660820 -0.001003257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001223316 0.000048258 0.000438790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005372430 0.002222505 -0.001576789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005407134 -0.004036968 -0.001944577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006531919 -0.001199642 0.002504276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006421465 0.003532098 -0.000620235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003291086 -0.001545957 0.000862513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006135836 0.001461516 -0.004125704</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056445428</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015611266</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668707890386</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668729593528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021703142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668728360414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001233115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668729769191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001408777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668729796559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668729803068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668729803398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668729803482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668729803511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-763.668729804</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.602714458656e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.842913366501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.293129276636e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   402653184 MDV=   301777585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777585 LenY=   301748920</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.844998 -18.806124 -18.796345 -18.766767 -18.762951 -18.758750 -10.056596 -10.026143 -9.991126 -9.984610 -9.977598 -9.947346 -9.889059 -9.888170 -1.044114 -1.010056 -0.969739 -0.943680 -0.931330 -0.929477 -0.737355 -0.698011 -0.670573 -0.660241 -0.592125 -0.586352 -0.532858 -0.500740 -0.496841 -0.473761 -0.456276 -0.448090 -0.434714 -0.417850 -0.415234 -0.411546 -0.394257 -0.384896 -0.379841 -0.365080 -0.355655 -0.348818 -0.343376 -0.338939 -0.335035 -0.321120 -0.302974 -0.299100 -0.292907 -0.284395 -0.263806 -0.253891 -0.244313 -0.224922 -0.215401 -0.077438 -0.048552 0.003848 0.041189 0.044158 0.071088 0.089267 0.097849 0.100844 0.112795 0.121606 0.125518 0.135596 0.145835 0.150307 0.152646 0.156513 0.169803 0.173531 0.179713 0.181232 0.190281 0.195168 0.205913 0.218454 0.219959 0.232379 0.238676 0.241503 0.255027 0.267296 0.269000 0.275703 0.285401 0.294642 0.300659 0.318447 0.337864 0.339736 0.361851 0.370929 0.399075 0.418597 0.424901 0.447028 0.451872 0.474874 0.490205 0.505589 0.514474 0.528414 0.553165 0.575294 0.610404 0.618394 0.658954 0.673330 0.687347 0.712249 0.750209 0.776745 0.789643 0.800925 0.808824 0.816682 0.831707 0.839119 0.852499 0.861797 0.892315 0.894063 0.926605 0.933512 0.958958 0.983781 1.001966 1.031006 1.045703 1.047721 1.053366 1.081224 1.103932 1.112168 1.125133 1.144571 1.148870 1.175869 1.181718 1.209707 1.243587 1.297744 1.340234 1.403552 1.657361 1.676674 1.717033 1.738658 1.756521 1.823063 22.356114 22.481660 22.484046 22.508351 22.577551 22.625192 22.645015 22.656633 41.480924 41.504592 41.515053 41.546485 41.554783 41.575307</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.115909 29.115517 29.116845 29.117411 29.117460 29.116710 15.955081 15.955917 15.959243 15.959595 15.958386 15.958367 15.954897 15.955038 2.478444 2.479823 2.731221 2.498090 2.638647 2.817597 1.776948 1.655731 1.558098 1.600422 1.535706 1.583307 1.862195 1.640534 1.914432 1.518736 1.648393 1.607616 1.882867 1.563560 1.455478 1.447940 1.547522 1.926472 1.411478 1.418416 1.377715 1.567892 1.415251 1.550089 1.452566 1.411454 2.198827 2.231122 2.279003 2.315268 2.354473 2.326252 2.292792 2.463850 2.343119 2.358152 2.376911 2.044909 2.055452 1.698568 1.707634 1.681521 1.372234 1.708190 1.745998 1.619276 1.486585 1.424743 1.693388 1.564133 1.391579 1.376085 1.592204 1.413883 1.317524 1.426404 1.454490 1.566618 1.760266 1.553194 1.627255 2.014429 1.348613 1.225748 1.437921 2.052916 2.031238 1.862473 2.228309 1.439737 1.760050 1.925741 2.058406 1.947679 2.037421 2.251913 2.455244 1.989998 1.994002 1.894275 1.803777 2.928868 2.104307 2.821578 2.181151 2.461816 2.043207 2.152392 2.331379 2.357133 2.395163 2.471705 2.493116 2.697865 2.612936 2.727782 2.671621 2.706639 2.674571 2.699800 2.833578 2.785248 2.927811 2.897341 2.892354 2.724766 3.047164 2.721800 3.113057 2.853977 2.905438 2.666575 2.644615 2.781274 2.641442 2.645064 2.733075 2.767454 2.842087 2.726296 2.739662 2.869292 2.739953 2.871309 3.075985 3.147981 2.856726 3.545571 5.093267 5.092219 5.154938 5.342882 5.301961 5.295831 57.409101 57.391144 57.403878 57.391657 57.406707 57.407534 57.385211 57.378798 105.848633 105.848143 105.842872 105.845219 105.841742 105.841577</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.602714458656D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2754.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T21:48:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.452734 -0.453692 -0.258898 -0.301184 -0.189660 -0.193400 0.141483 0.167713 -0.792189 -0.751441 0.239900 0.190081 -0.504855 -0.505744 0.250882 0.221291 0.266777 0.259554 0.217789 0.267821 0.370369 0.361761 0.245007 0.240125 0.229998 0.234617 0.255998 0.242632</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="50">-18.75875 -10.05660 -10.02614 -9.99113 -9.98461 -9.97760 -9.94735 -9.88906 -9.88817 -1.04411 -1.01006 -0.96974 -0.94368 -0.93133 -0.92948 -0.73736 -0.69801 -0.67057 -0.66024 -0.59212 -0.58635 -0.53286 -0.50074 -0.49684 -0.47376 -0.45628 -0.44809 -0.43471 -0.41785 -0.41523 -0.41155 -0.39426 -0.38490 -0.37984 -0.36508 -0.35566 -0.34882 -0.34338 -0.33894 -0.33503 -0.32112 -0.30297 -0.29910 -0.29291 -0.28440 -0.26381 -0.25389 -0.24431 -0.22492 -0.21540</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.07744 -0.04855 0.00385 0.04119 0.04416 0.07109 0.08927 0.09785 0.10084 0.11280 0.12161 0.12552 0.13560 0.14584 0.15031 0.15265 0.15651 0.16980 0.17353 0.17971 0.18123 0.19028 0.19517 0.20591 0.21845 0.21996 0.23238 0.23868 0.24150 0.25503 0.26730 0.26900 0.27570 0.28540 0.29464 0.30066 0.31845 0.33786 0.33974 0.36185 0.37093 0.39908 0.41860 0.42490 0.44703 0.45187 0.47487 0.49021 0.50559 0.51447 0.52841 0.55316 0.57529 0.61040 0.61839 0.65895 0.67333 0.68735 0.71225 0.75021 0.77674 0.78964 0.80092 0.80882 0.81668 0.83171 0.83912 0.85250 0.86180 0.89232 0.89406 0.92660 0.93351 0.95896 0.98378 1.00197 1.03101 1.04570 1.04772 1.05337 1.08122 1.10393 1.11217 1.12513 1.14457 1.14887 1.17587 1.18172 1.20971 1.24359 1.29774 1.34023 1.40355 1.65736 1.67667 1.71703 1.73866 1.75652 1.82306 22.35611 22.48166 22.48405 22.50835 22.57755 22.62519 22.64501 22.65663 41.48092 41.50459 41.51505 41.54648 41.55478 41.57531</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-18.84500 -18.80612 -18.79634 -18.76677 -18.76295 -18.75875 -10.05660 -10.02614 -9.99113 -9.98461 -9.97760 -9.94735 -9.88906 -9.88817 -1.04411 -1.01006 -0.96974 -0.94368 -0.93133 -0.92948 -0.73736 -0.69801 -0.67057 -0.66024 -0.59212 -0.58635 -0.53286 -0.50074 -0.49684 -0.47376 -0.45628 -0.44809 -0.43471 -0.41785 -0.41523 -0.41155 -0.39426 -0.38490 -0.37984 -0.36508 -0.35566 -0.34882 -0.34338 -0.33894 -0.33503 -0.32112 -0.30297 -0.29910 -0.29291 -0.28440 -0.26381 -0.25389 -0.24431 -0.22492 -0.21540 -0.07744 -0.04855 0.00385 0.04119 0.04416 0.07109 0.08927 0.09785 0.10084 0.11280 0.12161 0.12552 0.13560 0.14584 0.15031 0.15265 0.15651 0.16980 0.17353 0.17971 0.18123 0.19028 0.19517 0.20591 0.21845 0.21996 0.23238 0.23868 0.24150 0.25503 0.26730 0.26900 0.27570 0.28540 0.29464 0.30066 0.31845 0.33786 0.33974 0.36185 0.37093 0.39908 0.41860 0.42490 0.44703 0.45187 0.47487 0.49021 0.50559 0.51447 0.52841 0.55316 0.57529 0.61040 0.61839 0.65895 0.67333 0.68735 0.71225 0.75021 0.77674 0.78964 0.80092 0.80882 0.81668 0.83171 0.83912 0.85250 0.86180 0.89232 0.89406 0.92660 0.93351 0.95896 0.98378 1.00197 1.03101 1.04570 1.04772 1.05337 1.08122 1.10393 1.11217 1.12513 1.14457 1.14887 1.17587 1.18172 1.20971 1.24359 1.29774 1.34023 1.40355 1.65736 1.67667 1.71703 1.73866 1.75652 1.82306 22.35611 22.48166 22.48405 22.50835 22.57755 22.62519 22.64501 22.65663 41.48092 41.50459 41.51505 41.54648 41.55478 41.57531</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="168">0.00000 -0.00002 -0.00001 -0.00022 0.58057 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00503 -0.01326 0.00495 -0.07811 -0.09369 -0.01767 0.03595 0.02335 -0.00709 0.00597 -0.00346 -0.00825 0.00117 -0.00267 0.00952 0.01738 0.00113 0.00655 -0.00116 0.00895 0.00352 0.00121 0.00186 -0.01163 0.02474 0.01518 0.00928 0.00062 -0.00840 0.00647 0.00663 -0.00970 0.01042 -0.02037 -0.00404 -0.02850 -0.00283 0.00538 -0.00445 0.01179 0.00239 -0.00390 0.01994 0.01191 -0.01338 -0.00277 -0.02485 -0.03972 0.01964 -0.00322 -0.00131 -0.00228 0.01080 0.00774 0.01420 -0.00571 -0.00302 -0.00714 -0.00284 -0.00213 0.00010 0.00244 0.00103 0.00438 0.00746 0.01900 0.00194 -0.00775 -0.00597 -0.00142 0.00195 -0.00809 -0.00766 0.00875 -0.00109 0.00313 -0.00209 0.00531 0.00002 0.00390 0.00638 0.00032 -0.00427 0.00852 0.00611 0.00145 -0.01490 -0.00072 0.00692 -0.00322 -0.00163 0.00030 -0.00530 0.01792 -0.00475 -0.00589 0.00043 -0.00840 0.01142 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                               size="168">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.13236 0.85941 0.94461 0.93169 1.09361 1.06766 1.27478 0.30771 0.34954 0.48244 1.13233 0.85943 0.94171 0.92822 1.14319 1.03311 1.26683 0.39995 0.30014 0.46032 1.13241 0.85924 0.95377 0.89554 1.03749 1.24802 1.12798 0.23180 0.46092 0.30855 1.13238 0.85930 0.94673 0.90039 1.05528 1.11179 1.25264 0.27141 0.30541 0.45965 1.13254 0.85914 0.97733 0.85714 1.22582 1.01464 1.13538 0.35242 0.37054 0.29738 1.13254 0.85914 0.97593 0.86395 1.20848 1.13719 1.02842 0.35202 0.32797 0.34747 1.17452 0.81378 0.74519 0.53463 0.86740 0.75208 0.87331 0.15321 -0.01940 -0.02042 1.17451 0.81379 0.74387 0.53081 0.83894 0.76513 0.89580 0.03581 0.00365 0.04526 1.17421 0.81424 0.72327 0.71744 0.91760 0.94584 0.86150 0.19746 0.26695 0.12820 1.17422 0.81425 0.72638 0.69530 0.95098 0.94209 0.82807 0.22970 0.20594 0.11526 1.17464 0.81383 0.80661 0.23004 0.89941 0.73269 0.79842 0.05287 0.17162 0.05568 1.17466 0.81374 0.80489 0.29037 0.91826 0.77533 0.73331 0.06411 0.09799 0.16014 1.17437 0.81431 0.75210 0.67386 0.67999 0.96919 0.97980 0.06210 0.19465 0.20150 1.17438 0.81429 0.75282 0.68056 0.67265 0.97190 0.98025 0.05943 0.19489 0.19391 0.50684 0.23779 0.51285 0.27768 0.50533 0.23930 0.50616 0.26214 0.50974 0.28067 0.50546 0.22061 0.47774 0.16180 0.47190 0.15893 0.50961 0.24575 0.50921 0.24446 0.51336 0.25457 0.51205 0.24826 0.50897 0.23641 0.50912 0.24175</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.443824 -0.465220 -0.255709 -0.294972 -0.222337 -0.233105 0.125695 0.152417 -0.746725 -0.682186 0.264184 0.167185 -0.501874 -0.495084 0.255368 0.209473 0.255377 0.231697 0.209588 0.273938 0.360461 0.369176 0.244641 0.246331 0.232069 0.239684 0.254621 0.249132</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.30580193e+00 5.76329155e-01 7.19604759e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3190 1.4649 1.8291</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0629</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.8520 -86.0958 -84.9169</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.5381 5.6596 -3.3385</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4362 -6.8075 -5.6287 -8.5381 5.6596 -3.3385</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.3714 20.2222 29.1234 -16.5376 33.5375 45.9413 -15.2178 6.2276 5.5540 -2.4799</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2058.0234 -546.5975 -610.2676 -72.9152 63.0141 25.2515 36.1503 15.2623 16.2202 -494.5612 -534.0903 -186.6620 -21.0512 -15.9016 16.2892</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-763.6687298</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.653E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.082E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.2460285,-5.0612314,-4.1847971,-6.3478883,4.2077859,-2.482058</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H14O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3058019 0.5763292 0.7196048</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.38826935"
                        y3="1.69130925"
                        z3="0.19131491">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000035789 0.000002530 -0.000077151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000062527 0.000012834 0.000033115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000032290 -0.000027085 0.000018695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039116 0.000027349 0.000015016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039733 0.000008454 0.000030273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005335 0.000015860 0.000034344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001333 0.000062204 0.000035759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000071641 0.000035228 -0.000122945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020489 -0.000074738 0.000010286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000635 0.000016565 0.000024011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000067950 -0.000016855 -0.000037966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020683 -0.000048958 -0.000011978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005592 0.000009885 -0.000015694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015027 -0.000021829 -0.000013200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013828 0.000039364 0.000004213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014193 0.000019948 -0.000001536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002036 0.000025602 0.000009633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009274 -0.000011818 -0.000005923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001941 -0.000007770 0.000017742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007249 -0.000037936 0.000016885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011860 -0.000029226 0.000049499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000060373 0.000005807 -0.000021427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005201 -0.000010400 -0.000010624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000735 -0.000016937 -0.000005205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005000 -0.000009737 -0.000006330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001155 0.000011536 0.000010475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000654 0.000010149 0.000015459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003751 0.000009974 0.000004571</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.04512384"
                        y3="-2.0023105"
                        z3="-0.35546817"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.53440285"
                        y3="0.03966825"
                        z3="0.75512595"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.30935832"
                        y3="0.74125737"
                        z3="0.32710273"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.67252138"
                        y3="-0.18118485"
                        z3="-1.5479125"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.58620007"
                        y3="-1.36629383"
                        z3="-0.62457215"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48953659"
                        y3="0.41310757"
                        z3="-0.52668197"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.35426508"
                        y3="-0.71701152"
                        z3="0.2179445"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.03775209"
                        y3="0.56064006"
                        z3="-1.99387694"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.15924916"
                        y3="-0.75470649"
                        z3="1.74974286"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.99714753"
                        y3="0.05074578"
                        z3="-0.52307741"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8519852"
                        y3="-0.50630728"
                        z3="-0.08414357"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.98635533"
                        y3="-0.25972847"
                        z3="0.82649114"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.75676682"
                        y3="1.01571691"
                        z3="0.1018878"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.6721182"
                        y3="1.30603626"
                        z3="-2.49809591"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.01223051"
                        y3="0.90212792"
                        z3="-2.0472582"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1401171"
                        y3="-0.3946528"
                        z3="-2.53343299"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.30351665"
                        y3="0.24285085"
                        z3="2.19389844"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.87041087"
                        y3="-1.47010855"
                        z3="2.19957843"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.86635542"
                        y3="-1.0864373"
                        z3="1.96350288"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.57950871"
                        y3="1.91817229"
                        z3="0.24700302"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.76257505"
                        y3="-2.44427251"
                        z3="-0.73694096"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.55579796"
                        y3="0.5009659"
                        z3="0.26699908"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.19072635"
                        y3="-1.25548735"
                        z3="0.39876821"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.22468172"
                        y3="-0.22618156"
                        z3="1.89858435"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.91893751"
                        y3="2.01851128"
                        z3="0.51931299"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.36287746"
                        y3="0.25984413"
                        z3="0.62614247"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.98202629"
                        y3="0.98692822"
                        z3="-0.97684102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.08199999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14O6/c1-7(11,5(9)13-3)8(2,12)6(10)14-4/h11-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.1,10.1/rA:28OOOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s7;s4s6s8;s3;s4;s9;s9;s9;s10;s10;s10;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252628</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H14O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.38827"
                        y3="1.69131"
                        z3="0.19132"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.04512"
                        y3="-2.00231"
                        z3="-0.35547"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5344"
                        y3="0.03967"
                        z3="0.75513"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.30936"
                        y3="0.74126"
                        z3="0.3271"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.67252"
                        y3="-0.18119"
                        z3="-1.54791"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.5862"
                        y3="-1.36629"
                        z3="-0.62457"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48954"
                        y3="0.41311"
                        z3="-0.52668"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.35427"
                        y3="-0.71701"
                        z3="0.21794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.03775"
                        y3="0.56064"
                        z3="-1.99388"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.15925"
                        y3="-0.75471"
                        z3="1.74974"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.99715"
                        y3="0.05075"
                        z3="-0.52308"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.85199"
                        y3="-0.50631"
                        z3="-0.08414"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.98636"
                        y3="-0.25973"
                        z3="0.82649"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.75677"
                        y3="1.01572"
                        z3="0.10189"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.67212"
                        y3="1.30604"
                        z3="-2.4981"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.01223"
                        y3="0.90213"
                        z3="-2.04726"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.14012"
                        y3="-0.39465"
                        z3="-2.53343"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.30352"
                        y3="0.24285"
                        z3="2.1939"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.87041"
                        y3="-1.47011"
                        z3="2.19958"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.86636"
                        y3="-1.08644"
                        z3="1.9635"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.57951"
                        y3="1.91817"
                        z3="0.2470"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.76258"
                        y3="-2.44427"
                        z3="-0.73694"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5558"
                        y3="0.50097"
                        z3="0.2670"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.19073"
                        y3="-1.25549"
                        z3="0.39877"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.22468"
                        y3="-0.22618"
                        z3="1.89858"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.91894"
                        y3="2.01851"
                        z3="0.51931"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.36288"
                        y3="0.25984"
                        z3="0.62614"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.98203"
                        y3="0.98693"
                        z3="-0.97684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C8H14O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.08199999999994</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/C8H14O6/c1-7(11,5(9)13-3)8(2,12)6(10)14-4/h11-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.1,10.1/rA:28OOOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s7;s4s6s8;s3;s4;s9;s9;s9;s10;s10;s10;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19694.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000252628-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000252628</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000430 0.000074 0.106135 0.025530</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.358268e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1025.8439439813</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.388269"
                                 y3="1.691309"
                                 z3="0.191315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.045124"
                                 y3="-2.002311"
                                 z3="-0.355468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.534403"
                                 y3="0.039668"
                                 z3="0.755126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.309358"
                                 y3="0.741257"
                                 z3="0.327103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.672521"
                                 y3="-0.181185"
                                 z3="-1.547912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.5862"
                                 y3="-1.366294"
                                 z3="-0.624572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.489537"
                                 y3="0.413108"
                                 z3="-0.526682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.354265"
                                 y3="-0.717012"
                                 z3="0.217944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.037752"
                                 y3="0.56064"
                                 z3="-1.993877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.159249"
                                 y3="-0.754706"
                                 z3="1.749743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.997148"
                                 y3="0.050746"
                                 z3="-0.523077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.851985"
                                 y3="-0.506307"
                                 z3="-0.084144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.986355"
                                 y3="-0.259728"
                                 z3="0.826491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.756767"
                                 y3="1.015717"
                                 z3="0.101888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.672118"
                                 y3="1.306036"
                                 z3="-2.498096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.012231"
                                 y3="0.902128"
                                 z3="-2.047258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.140117"
                                 y3="-0.394653"
                                 z3="-2.533433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.303517"
                                 y3="0.242851"
                                 z3="2.193898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.870411"
                                 y3="-1.470109"
                                 z3="2.199578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.866355"
                                 y3="-1.086437"
                                 z3="1.963503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.579509"
                                 y3="1.918172"
                                 z3="0.247003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.762575"
                                 y3="-2.444273"
                                 z3="-0.736941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.555798"
                                 y3="0.500966"
                                 z3="0.266999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.190726"
                                 y3="-1.255487"
                                 z3="0.398768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.224682"
                                 y3="-0.226182"
                                 z3="1.898584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.918938"
                                 y3="2.018511"
                                 z3="0.519313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.362877"
                                 y3="0.259844"
                                 z3="0.626142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.982026"
                                 y3="0.986928"
                                 z3="-0.976841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H14O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.08199999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O6/c1-7(11,5(9)13-3)8(2,12)6(10)14-4/h11-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.1,10.1/rA:28OOOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s7;s4s6s8;s3;s4;s9;s9;s9;s10;s10;s10;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.749606 0.000000 2.766169 3.405820 0.000000 2.863255 3.679219 4.912988 0.000000 3.427674 3.411984 2.317722 5.402379 0.000000 4.343049 2.720441 5.486426 2.328969 5.469112 0.000000 1.469548 2.461923 2.442123 2.944562 2.482240 3.554717 0.000000 2.520332 1.462979 3.034062 2.441486 3.544967 2.472435 1.594880 0.000000 2.485224 3.041900 3.749893 3.305828 2.773301 3.531741 1.542250 2.584226 0.000000 2.951519 2.455647 2.979271 2.980735 4.384333 3.449855 2.639474 1.544623 3.972862 0.000000 2.406303 2.837875 1.386567 4.443603 1.249083 4.798477 1.550552 2.582190 2.502494 3.234890 0.000000 3.150259 2.431186 4.499207 1.390946 4.766495 1.253280 2.554190 1.542342 2.890772 2.508027 3.913923 0.000000 4.142006 4.468436 1.484215 6.394323 2.714796 6.821184 3.809399 4.406861 4.921275 4.275913 2.423772 5.914074 0.000000 4.200684 4.875658 6.399860 1.490316 6.744639 2.751717 4.334667 3.820057 4.358635 4.334969 5.867648 2.445273 7.880847 0.000000 2.731655 3.991132 3.956671 4.146073 2.667637 4.611732 2.171895 3.538793 1.101032 4.793951 2.689267 3.934825 4.948602 5.143853 0.000000 2.755978 3.523623 4.601718 2.710352 3.873023 3.105987 2.192396 2.861062 1.105408 4.229645 3.479129 2.557869 5.881684 3.487723 1.789812 0.000000 3.440504 2.708712 4.090949 3.933559 2.725783 3.467080 2.191260 2.813966 1.101900 4.308695 2.772810 3.159106 5.108898 4.911188 1.782307 1.801642 0.000000 2.566503 3.414904 3.188281 2.785091 4.799766 3.967841 2.838922 2.197341 4.213658 1.101457 3.565378 2.854552 4.530495 4.110811 4.908873 4.350210 4.790708 0.000000 3.951197 2.765810 3.994825 3.235254 5.315767 3.306136 3.581684 2.181842 4.746974 1.104493 4.236596 2.666044 5.190238 4.348642 5.670495 4.866543 4.957738 1.804337 0.000000 3.329428 2.625047 2.347482 4.012907 4.051142 4.323955 2.931151 2.161797 4.365811 1.098910 2.958878 3.452359 3.422082 5.409059 5.066312 4.854861 4.607431 1.785690 1.794238 0.000000 0.995571 4.015386 3.671977 2.093782 4.266699 3.946412 2.001666 2.644953 2.691737 3.095016 3.274059 2.758070 5.091775 3.306123 3.078449 2.546218 3.687526 2.583268 3.921431 3.750276 0.000000 4.391940 0.996609 4.389338 3.697611 4.192747 2.121385 3.126759 2.015429 3.354089 3.066307 3.726517 2.317039 5.456088 4.651919 4.384613 3.602452 2.871094 4.002647 3.095766 3.433588 4.475778 0.000000 4.334852 5.196156 2.130047 6.869623 2.702955 7.435704 4.143927 5.059110 5.052510 5.099697 2.715439 6.495967 1.102702 8.330124 4.834962 6.043150 5.304978 5.233785 6.088000 4.360042 5.327312 6.161771 0.000000 4.815114 4.279326 2.132563 6.800236 2.692329 6.854650 4.164069 4.580349 5.125452 4.582379 2.714374 6.108096 1.102837 8.270982 5.228176 6.140774 5.074078 5.066135 5.376252 3.678100 5.731517 5.219027 1.798824 0.000000 4.616233 5.069920 2.057964 6.789637 3.780154 7.352162 4.499102 4.902267 5.770678 4.418183 3.301975 6.398091 1.098776 8.274899 5.856552 6.653421 6.029497 4.561994 5.253373 3.467364 5.514184 6.061242 1.816715 1.819360 0.000000 4.332052 5.713671 6.754039 2.063751 7.249787 3.813341 4.806878 4.503421 4.908860 4.831144 6.321293 3.318307 8.232763 1.098244 5.539871 4.035163 5.623037 4.362164 4.928212 5.884336 3.352015 5.608676 8.613231 8.746442 8.559181 0.000000 4.981120 5.050879 6.901999 2.130287 7.376845 2.713889 4.989831 4.146064 5.130352 4.467917 6.466401 2.719572 8.367782 1.101615 6.017188 4.334331 5.539696 4.351615 4.203065 5.562902 4.148213 4.704510 8.929159 8.689767 8.694912 1.816977 0.000000 4.578233 5.053671 6.808881 2.135051 6.780384 2.758637 4.530650 4.182293 4.168297 5.008111 6.069008 2.750224 8.264457 1.102373 4.906842 3.157953 4.617771 4.913112 5.080238 6.037488 3.733916 4.711216 8.641628 8.585721 8.780078 1.818411 1.800903 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H14O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.250921"
                                 y3="0.995962"
                                 z3="-1.502726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.059282"
                                 y3="-1.099231"
                                 z3="1.60098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.477393"
                                 y3="-0.438442"
                                 z3="-0.704602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.399587"
                                 y3="0.139789"
                                 z3="-0.839398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.581717"
                                 y3="1.120376"
                                 z3="1.007426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.601913"
                                 y3="-0.586653"
                                 z3="1.364109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.394431"
                                 y3="0.671076"
                                 z3="-0.076743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.385039"
                                 y3="-0.675674"
                                 z3="0.273017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.090866"
                                 y3="1.834625"
                                 z3="0.811613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.159805"
                                 y3="-1.824199"
                                 z3="-0.734961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.916237"
                                 y3="0.490009"
                                 z3="0.158909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.895948"
                                 y3="-0.375675"
                                 z3="0.350297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.942125"
                                 y3="-0.629628"
                                 z3="-0.560022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.861583"
                                 y3="0.428058"
                                 z3="-0.861995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.500734"
                                 y3="2.735942"
                                 z3="0.588207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.155586"
                                 y3="2.058251"
                                 z3="0.615928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.042983"
                                 y3="1.595145"
                                 z3="1.878813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.33915"
                                 y3="-1.48763"
                                 z3="-1.768288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.830447"
                                 y3="-2.668493"
                                 z3="-0.495565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.883151"
                                 y3="-2.160798"
                                 z3="-0.654056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.724628"
                                 y3="1.065479"
                                 z3="-1.688829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.735361"
                                 y3="-1.149664"
                                 z3="2.200337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.467168"
                                 y3="0.319998"
                                 z3="-0.756216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.181735"
                                 y3="-0.974523"
                                 z3="0.459725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.198867"
                                 y3="-1.388753"
                                 z3="-1.311768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.059543"
                                 y3="0.78712"
                                 z3="-1.88083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.424125"
                                 y3="-0.493882"
                                 z3="-0.644902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.105605"
                                 y3="1.19585"
                                 z3="-0.109549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H14O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.08199999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14O6/c1-7(11,5(9)13-3)8(2,12)6(10)14-4/h11-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,13,14,11,12,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,9.1,10.1/rA:28OOOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s5s7;s4s6s8;s3;s4;s9;s9;s9;s10;s10;s10;s1;s2;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2718471 0.4330283 0.4272720</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5933 LenP2D= 20098.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 168 RedAO= T EigKep= 2.29D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-763.293715748787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.396371199831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102655451044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.471177558972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074806359142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.834203089853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.636974469119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.622667332456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.788464242603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.649362810388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026695477932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.667961057949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018598247561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668667496477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000706438527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668672586675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005090199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668681900789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009314114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668693754513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011853723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668693779919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668693884646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668693997004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668694009550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668694009880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668694009930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.668694009937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-763.668694010</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.602716390677e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.842913858615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.293129581556e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103289200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105574 IEndB=      105574 NGot=   402653184 MDV=   301777305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777305 LenY=   301748640</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652732 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=103191944.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 1.34D+02 4.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 8.17D+01 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 1.66D-01 3.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 7.62D-05 8.12D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 6.52D-09 4.90D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 2.69D-13 5.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 393 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 107.24 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">130.330 4.547 92.451 -0.661 3.150 98.951</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">186.925 -0.264 149.109 1.070 5.532 199.334</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1263.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T21:54:11.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.84499 -18.80613 -18.79634 -18.76675 -18.76293 -18.75874 -10.05659 -10.02613 -9.99112 -9.98460 -9.97760 -9.94736 -9.88906 -9.88816 -1.04411 -1.01006 -0.96974 -0.94367 -0.93132 -0.92948 -0.73735 -0.69801 -0.67057 -0.66024 -0.59212 -0.58635 -0.53285 -0.50074 -0.49684 -0.47376 -0.45627 -0.44809 -0.43471 -0.41785 -0.41523 -0.41155 -0.39426 -0.38489 -0.37984 -0.36508 -0.35565 -0.34882 -0.34337 -0.33894 -0.33503 -0.32112 -0.30297 -0.29909 -0.29291 -0.28439 -0.26380 -0.25389 -0.24430 -0.22492 -0.21539</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.07744 -0.04855 0.00385 0.04118 0.04416 0.07109 0.08928 0.09784 0.10085 0.11280 0.12161 0.12552 0.13558 0.14584 0.15030 0.15262 0.15651 0.16980 0.17351 0.17969 0.18123 0.19028 0.19517 0.20590 0.21847 0.21996 0.23238 0.23860 0.24148 0.25500 0.26731 0.26900 0.27570 0.28538 0.29464 0.30065 0.31844 0.33785 0.33975 0.36187 0.37095 0.39909 0.41861 0.42494 0.44705 0.45192 0.47487 0.49021 0.50560 0.51453 0.52841 0.55319 0.57533 0.61041 0.61841 0.65897 0.67337 0.68736 0.71226 0.75023 0.77674 0.78965 0.80093 0.80884 0.81670 0.83171 0.83914 0.85250 0.86182 0.89232 0.89407 0.92661 0.93352 0.95897 0.98377 1.00196 1.03099 1.04568 1.04773 1.05338 1.08124 1.10394 1.11217 1.12513 1.14458 1.14887 1.17587 1.18171 1.20969 1.24359 1.29775 1.34023 1.40358 1.65737 1.67669 1.71704 1.73868 1.75650 1.82305 22.35612 22.48166 22.48405 22.50835 22.57756 22.62519 22.64503 22.65664 41.48093 41.50459 41.51506 41.54650 41.55479 41.57532</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.443932 -0.465211 -0.255710 -0.295034 -0.222392 -0.233131 0.126115 0.152193 -0.746886 -0.682201 0.264205 0.167349 -0.501990 -0.495214 0.255398 0.209497 0.255408 0.231667 0.209586 0.273977 0.360478 0.369183 0.244655 0.246344 0.232115 0.239739 0.254632 0.249159</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.083454 -0.096028 -0.255710 -0.295034 -0.222392 -0.233131 0.126115 0.152193 -0.026582 0.033029 0.264205 0.167349 0.221123 0.248317</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.31591750e+00 -2.00529451e-01 -8.84957296e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30330425e+02 4.54690164e+00 9.24511460e+01 -6.61342173e-01 3.15023950e+00 9.89514809e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9475 -4.6569 0.0001 0.0005 0.0006 6.5892 39.9626 51.3369 66.9211</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">39.9300 51.3269 66.8819 78.1591 88.2655 103.6911 119.5637 162.0983 169.7326 183.8504 218.0886 220.9811 240.9197 263.4440 284.7998 297.0172 311.3604 335.4379 340.6717 350.3133 366.9322 416.7687 448.3070 451.5133 508.6205 564.3367 627.4648 715.0001 724.4958 743.0819 803.5748 856.0266 877.8350 893.8513 936.8351 942.4068 1053.6754 1081.1048 1093.2752 1111.0380 1111.8757 1115.1506 1127.4464 1146.1643 1149.3917 1151.6097 1170.9566 1192.4629 1320.0926 1358.2958 1385.0485 1389.5730 1419.2295 1422.6551 1451.1345 1452.3544 1453.3778 1459.3635 1462.0011 1463.0380 1467.7932 1470.7841 1623.5425 1639.9148 2999.1940 3005.9418 3008.1576 3013.7855 3098.4770 3108.3341 3109.5765 3121.7547 3124.2840 3141.5711 3150.5146 3160.2698 3471.6896 3487.4663</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.5721 4.0667 3.5706 2.4933 1.3676 1.2041 3.1932 1.4713 3.7709 2.3321 3.0069 1.9856 2.5730 2.1101 2.4972 3.2511 3.4489 3.1779 4.8413 3.7335 1.8688 1.2594 4.5468 3.1586 5.2402 4.4274 4.7069 7.8776 6.0323 5.5119 3.8080 2.7551 3.0787 3.7526 3.9275 3.4404 2.5865 1.8731 2.6800 1.3518 1.5046 1.7605 3.0182 2.4298 1.6107 1.4663 5.4296 3.4903 1.4496 1.7295 1.1858 1.2062 1.1892 1.1843 1.0504 1.0503 1.0604 1.0513 1.0565 1.0513 1.0546 1.0722 9.2661 9.7921 1.0383 1.0293 1.0370 1.0290 1.0968 1.0985 1.1046 1.1053 1.0998 1.0993 1.1051 1.1059 1.0654 1.0652</array>
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