<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.49201"
                        y3="-0.26661"
                        z3="-1.59699"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.39126"
                        y3="-1.83909"
                        z3="0.38147"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.52859"
                        y3="1.02771"
                        z3="1.68227"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.14734"
                        y3="0.53116"
                        z3="-1.27487"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.48681"
                        y3="0.05622"
                        z3="0.27216"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.74441"
                        y3="-0.78564"
                        z3="-1.2248"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.12116"
                        y3="0.89671"
                        z3="0.18473"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.65814"
                        y3="0.33817"
                        z3="-0.31495"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.72418"
                        y3="-0.44064"
                        z3="0.4903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70263"
                        y3="0.36061"
                        z3="0.42694"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.13386"
                        y3="-0.35458"
                        z3="-0.14706"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.78931"
                        y3="1.03129"
                        z3="-0.4330"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.17673"
                        y3="0.26275"
                        z3="0.80203"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.01281"
                        y3="-0.09373"
                        z3="-0.25905"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.29759"
                        y3="-0.17776"
                        z3="0.51442"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0147"
                        y3="1.36807"
                        z3="-0.55877"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.71323"
                        y3="-0.12869"
                        z3="1.5572"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.01472"
                        y3="-0.66314"
                        z3="0.74109"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.44989"
                        y3="-1.37322"
                        z3="-0.4852"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.79281"
                        y3="0.55137"
                        z3="-1.45187"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.56871"
                        y3="2.10814"
                        z3="-0.59539"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.21131"
                        y3="-0.25177"
                        z3="1.78038"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.00417"
                        y3="1.34668"
                        z3="0.93724"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.39026"
                        y3="-1.25321"
                        z3="-1.49167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.84266"
                        y3="-2.12486"
                        z3="1.14095"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.2476"
                        y3="1.36498"
                        z3="1.07564"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.37273"
                        y3="1.98632"
                        z3="1.5590"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.54489"
                        y3="0.18705"
                        z3="-1.9885"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.53931"
                        y3="0.45187"
                        z3="-0.6319"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.96193"
                        y3="-0.92837"
                        z3="0.05319"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.14176"
                        y3="-0.48447"
                        z3="1.55632"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.84691"
                        y3="0.77327"
                        z3="0.51899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C8H17NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0886999999999</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/C8H17NO6/c1-4(11)9-2-5(12)7(14)8(15)6(13)3-10/h5-10,12-15H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,10,11,8,9,7,5,6,3,4,1,2/CRV:4.3,11.1/rA:32OOOOOO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7s10;s5s11;s6s7;s14;s8;s9;s10;s11;s12;s12;s13;s13;s1;s2;s7;s3;s4;s5;s15;s15;s15;/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-10572.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=000298315.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">000298315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 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="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="32">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 24 9 25 10 27 11 28 13 29 14 12 14 26 9 10 16 11 17 12 18 13 19 20 21 22 23 15 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4272 0.9974 1.4416 0.9795 1.4322 0.979 1.4341 0.9953 1.4282 0.9882 1.218 1.4743 1.4046 1.0144 1.5464 1.55 1.1168 1.5495 1.1116 1.5395 1.1154 1.5393 1.1189 1.1262 1.1111 1.1059 1.1059 1.502 1.1034 1.0972 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">8 9 10 11 13 12 12 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 7 7 7 10 10 20 5 5 5 11 11 22 6 6 7 14 14 14 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">24 25 27 28 29 14 26 26 9 10 16 10 16 16 8 11 17 11 17 17 8 12 18 12 18 18 9 13 19 13 19 19 10 20 21 20 21 21 11 22 23 22 23 23 7 15 15 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">109.6437 110.7211 111.4123 110.1591 109.2835 120.3611 116.0055 121.5925 109.547 109.5046 103.4041 111.3001 110.9788 111.8035 106.8599 103.4694 110.0227 112.6442 110.588 112.8404 108.6377 111.867 102.3948 111.0156 111.5397 111.0794 111.4904 103.3449 108.7829 112.6454 109.3127 111.1065 111.3363 109.7154 109.2113 108.7762 111.3268 106.343 109.5553 103.4291 109.2829 112.3364 111.2697 110.6544 120.744 124.4055 114.8181 109.7438 112.5291 112.4287 106.994 106.8376 108.0072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 14 14 14 26 26 26 12 12 26 26 1 1 1 10 10 10 16 16 16 1 1 1 9 9 9 16 16 16 2 2 2 8 8 8 17 17 17 3 3 3 8 8 8 18 18 18 4 4 4 9 9 9 19 19 19 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">9 10 16 8 11 17 8 12 18 9 13 19 11 22 23 10 20 21 10 20 21 6 15 6 15 2 11 17 2 11 17 2 11 17 3 12 18 3 12 18 3 12 18 4 13 19 4 13 19 4 13 19 7 20 21 7 20 21 7 20 21 5 22 23 5 22 23 5 22 23 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">47.8752 -74.4481 166.2454 -93.9695 146.9352 26.1309 69.9438 -52.9557 -171.9677 -62.656 176.1006 57.963 57.49 177.4541 -64.6585 -99.5585 20.9091 137.1028 64.4521 -175.0803 -58.8865 -5.7612 176.2189 -168.8647 13.1154 -48.059 64.9043 -167.796 73.1864 -173.8503 -46.5505 -161.6119 -48.6486 78.6511 -177.2623 -53.8509 70.6108 61.4675 -175.1211 -50.6594 -63.2723 60.1391 -175.3992 120.3043 -124.0354 -0.0037 5.2763 120.9366 -115.0318 -120.8198 -5.1595 118.8721 -66.0815 172.8995 56.0416 172.3795 51.3605 -65.4974 47.6574 -73.3616 169.7805 -71.6708 173.9738 49.2822 167.8697 53.5144 -71.1773 44.8345 -69.5208 165.7876 -1.9865 117.0301 -120.7425 175.9507 -65.0327 57.1948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7750 NPrTT= 39147 LenC2= 6863 LenP2D= 22376.</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= 184 RedAO= T EigKep= 1.62D-03 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 37 out of a maximum of 170</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="90">0.00048 0.00117 0.00165 0.00345 0.00379 0.00476 0.00774 0.00935 0.01046 0.01161 0.01269 0.01571 0.01817 0.02657 0.03533 0.03811 0.04181 0.04311 0.04382 0.04681 0.04724 0.04981 0.05238 0.05378 0.05569 0.05641 0.05958 0.06872 0.07489 0.07568 0.07766 0.07927 0.08084 0.09162 0.11574 0.12900 0.13528 0.14170 0.14928 0.15572 0.15903 0.16111 0.16172 0.16379 0.16721 0.16864 0.17308 0.17638 0.18178 0.18880 0.19094 0.20001 0.21411 0.21879 0.22193 0.22589 0.25046 0.25808 0.26226 0.27457 0.28631 0.28971 0.30970 0.31734 0.31765 0.31980 0.32213 0.32460 0.32566 0.32918 0.33050 0.33117 0.33779 0.33912 0.34234 0.35005 0.36615 0.37851 0.39370 0.40846 0.41679 0.43487 0.45267 0.46530 0.48523 0.48782 0.49873 0.51579 0.51932 0.88408</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.99139902D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00118875 0.00000097</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000074 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="160">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="160">2.80006 1.87648 2.78002 1.88136 2.82200 1.87543 2.78728 1.88289 2.75965 1.87839 2.39612 2.76787 2.62715 1.93108 2.93112 2.92906 2.08780 2.92521 2.10137 2.89803 2.08565 2.89805 2.09667 2.08772 2.10288 2.08149 2.10302 2.88325 2.08607 2.08480 2.08585 1.88741 1.86046 1.90508 1.86362 1.85137 2.13269 2.04986 2.10009 1.95107 1.89238 1.80561 1.95736 1.90914 1.94287 1.93563 1.85032 1.92615 1.95469 1.87944 1.91818 1.94937 1.92790 1.79016 1.96947 1.90629 1.91195 1.95247 1.83301 1.92484 1.96641 1.88234 1.90460 1.93695 1.87633 1.93655 1.92837 1.90930 1.87526 1.92934 1.86154 1.93641 1.92430 1.90098 1.91115 2.12985 2.13806 2.01527 1.90313 1.90183 1.98384 1.86955 1.89954 1.90258 0.99211 -1.17443 3.04448 -1.27607 2.88155 0.80518 1.13138 -1.07583 -3.11234 -1.20144 2.94328 0.89351 0.84548 2.93759 -1.26540 -2.31794 -0.20731 1.83856 0.78806 2.89870 -1.33862 -0.01451 3.12959 -3.11951 0.02458 -1.38938 0.67387 2.78470 0.74026 2.80352 -1.36883 2.90463 -1.31529 0.79553 2.79762 -1.30123 0.82977 0.63484 2.81917 -1.33301 -1.51060 0.67373 2.80473 2.72862 -1.49412 0.60897 0.61532 2.67576 -1.50434 -1.47295 0.58750 2.69058 -1.04757 -3.12723 1.09495 3.03967 0.96001 -1.10100 0.91186 -1.16780 3.05438 -1.01903 -3.07300 1.11278 3.13473 1.08076 -1.01665 1.04446 -1.00951 -3.10692 -1.06807 0.96710 3.09258 2.07100 -2.17701 -0.05153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="160">-0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="160">-0.00001 0.00001 -0.00005 -0.00003 0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00006 -0.00004 0.00000 0.00001 0.00002 -0.00004 0.00006 0.00003 -0.00003 -0.00003 0.00007 -0.00004 0.00000 0.00001 -0.00007 0.00003 0.00008 -0.00006 0.00004 0.00000 -0.00001 -0.00002 0.00005 -0.00001 -0.00005 -0.00003 0.00005 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00001 -0.00003 -0.00006 0.00004 0.00002 0.00003 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00008 0.00004 -0.00005 -0.00003 0.00008 0.00001 -0.00012 0.00012 -0.00013 -0.00001 -0.00011 0.00030 0.00032 0.00024 0.00003 0.00000 0.00004 0.00005 0.00001 0.00006 0.00026 0.00027 0.00027 -0.00074 -0.00071 -0.00073 -0.00064 -0.00062 -0.00064 0.00015 0.00036 0.00006 0.00027 -0.00014 -0.00015 -0.00010 -0.00023 -0.00023 -0.00019 -0.00015 -0.00015 -0.00011 0.00011 0.00008 0.00014 0.00021 0.00018 0.00024 0.00017 0.00014 0.00020 0.00014 0.00014 0.00013 0.00019 0.00019 0.00018 0.00019 0.00019 0.00018 -0.00003 -0.00006 -0.00004 -0.00002 -0.00005 -0.00003 -0.00009 -0.00012 -0.00010 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00168 -0.00171 -0.00154 -0.00189 -0.00193 -0.00175</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="160">-0.00012 -0.00001 -0.00002 0.00001 0.00014 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00010 -0.00012 0.00006 0.00000 -0.00001 -0.00007 0.00001 -0.00004 0.00002 0.00005 -0.00021 0.00018 0.00005 0.00004 -0.00006 -0.00004 0.00004 -0.00002 -0.00009 -0.00002 0.00004 0.00009 0.00003 -0.00005 0.00014 -0.00011 -0.00009 0.00006 -0.00007 0.00006 0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00016 0.00009 -0.00001 0.00006 0.00011 -0.00009 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00018 -0.00013 0.00007 -0.00008 -0.00007 -0.00002 0.00027 -0.00017 -0.00008 -0.00009 -0.00005 0.00036 0.00031 0.00036 -0.00051 -0.00060 -0.00057 -0.00013 -0.00011 -0.00011 -0.00008 -0.00005 -0.00006 -0.00173 -0.00169 -0.00175 -0.00117 -0.00113 -0.00119 -0.00030 -0.00074 -0.00087 -0.00131 -0.00002 -0.00005 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00038 0.00039 0.00046 0.00032 0.00034 0.00040 0.00032 0.00033 0.00039 0.00045 0.00044 0.00045 0.00053 0.00052 0.00053 0.00046 0.00045 0.00047 0.00054 0.00049 0.00050 0.00040 0.00035 0.00036 0.00041 0.00036 0.00037 0.00017 0.00016 0.00015 0.00014 0.00014 0.00013 0.00013 0.00013 0.00012 0.00140 0.00137 0.00105 0.00185 0.00182 0.00150</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="160">-0.00013 -0.00001 -0.00006 -0.00002 0.00020 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00006 0.00002 -0.00024 0.00025 0.00000 0.00004 -0.00005 -0.00011 0.00007 0.00006 -0.00015 0.00002 0.00004 0.00008 0.00001 0.00000 0.00013 -0.00015 -0.00012 0.00011 -0.00004 0.00006 0.00005 -0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00022 0.00013 0.00000 0.00009 0.00013 -0.00013 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00010 -0.00010 0.00002 -0.00011 0.00001 -0.00001 0.00015 -0.00005 -0.00021 -0.00010 -0.00016 0.00066 0.00064 0.00060 -0.00048 -0.00060 -0.00054 -0.00008 -0.00010 -0.00004 0.00017 0.00022 0.00021 -0.00247 -0.00240 -0.00248 -0.00181 -0.00175 -0.00183 -0.00015 -0.00038 -0.00081 -0.00104 -0.00017 -0.00020 -0.00014 -0.00020 -0.00023 -0.00017 -0.00015 -0.00018 -0.00012 0.00049 0.00047 0.00059 0.00054 0.00052 0.00064 0.00049 0.00047 0.00059 0.00059 0.00058 0.00058 0.00072 0.00071 0.00071 0.00065 0.00064 0.00064 0.00051 0.00043 0.00046 0.00038 0.00030 0.00033 0.00032 0.00024 0.00027 0.00021 0.00019 0.00017 0.00017 0.00016 0.00013 0.00015 0.00013 0.00011 -0.00028 -0.00034 -0.00049 -0.00004 -0.00011 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="160">2.79993 1.87647 2.77995 1.88134 2.82220 1.87544 2.78729 1.88290 2.75965 1.87839 2.39612 2.76789 2.62714 1.93110 2.93113 2.92906 2.08781 2.92523 2.10138 2.89799 2.08564 2.89808 2.09667 2.08775 2.10289 2.08150 2.10302 2.88327 2.08601 2.08482 2.08585 1.88741 1.86042 1.90505 1.86364 1.85143 2.13270 2.04962 2.10033 1.95108 1.89242 1.80556 1.95725 1.90921 1.94292 1.93548 1.85034 1.92619 1.95477 1.87946 1.91818 1.94950 1.92775 1.79004 1.96958 1.90625 1.91202 1.95251 1.83297 1.92481 1.96642 1.88237 1.90458 1.93673 1.87646 1.93656 1.92847 1.90943 1.87513 1.92934 1.86153 1.93640 1.92434 1.90096 1.91116 2.12985 2.13816 2.01517 1.90315 1.90172 1.98385 1.86954 1.89969 1.90253 0.99190 -1.17453 3.04432 -1.27542 2.88219 0.80578 1.13090 -1.07643 -3.11288 -1.20152 2.94318 0.89347 0.84565 2.93781 -1.26518 -2.32041 -0.20971 1.83608 0.78625 2.89695 -1.34045 -0.01466 3.12921 -3.12032 0.02354 -1.38955 0.67368 2.78456 0.74006 2.80330 -1.36900 2.90448 -1.31547 0.79541 2.79811 -1.30076 0.83036 0.63538 2.81969 -1.33237 -1.51012 0.67420 2.80532 2.72921 -1.49354 0.60955 0.61604 2.67647 -1.50363 -1.47230 0.58814 2.69123 -1.04706 -3.12680 1.09541 3.04005 0.96032 -1.10066 0.91218 -1.16756 3.05465 -1.01882 -3.07280 1.11295 3.13490 1.08092 -1.01651 1.04461 -1.00937 -3.10680 -1.06835 0.96676 3.09210 2.07096 -2.17712 -0.05178</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">0.000046 0.000012 0.005714 0.001189</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.177914e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 24 9 25 10 27 11 28 13 29 14 12 14 26 9 10 16 11 17 12 18 13 19 20 21 22 23 15 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4817 0.993 1.4711 0.9956 1.4933 0.9924 1.475 0.9964 1.4603 0.994 1.268 1.4647 1.3902 1.0219 1.5511 1.55 1.1048 1.548 1.112 1.5336 1.1037 1.5336 1.1095 1.1048 1.1128 1.1015 1.1129 1.5257 1.1039 1.1032 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">8 9 10 11 13 12 12 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 7 7 7 10 10 20 5 5 5 11 11 22 6 6 7 14 14 14 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">24 25 27 28 29 14 26 26 9 10 16 10 16 16 8 11 17 11 17 17 8 12 18 12 18 18 9 13 19 13 19 19 10 20 21 20 21 21 11 22 23 22 23 23 7 15 15 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">108.1405 106.5967 109.1532 106.7778 106.0758 122.1941 117.4483 120.326 111.7883 108.4254 103.4537 112.1483 109.3856 111.3181 110.9034 106.0157 110.3601 111.9955 107.6842 109.9036 111.6908 110.4606 102.5684 112.8424 109.2223 109.5469 111.8681 105.0237 110.285 112.667 107.8504 109.1253 110.9789 107.506 110.9563 110.4875 109.3947 107.4443 110.5429 106.6586 110.9483 110.2541 108.9182 109.5008 122.0312 122.5021 115.4666 109.0414 108.967 113.6658 107.1176 108.8359 109.0097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 14 14 14 26 26 26 12 12 26 26 1 1 1 10 10 10 16 16 16 1 1 1 9 9 9 16 16 16 2 2 2 8 8 8 17 17 17 3 3 3 8 8 8 18 18 18 4 4 4 9 9 9 19 19 19 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 12 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">9 10 16 8 11 17 8 12 18 9 13 19 11 22 23 10 20 21 10 20 21 6 15 6 15 2 11 17 2 11 17 2 11 17 3 12 18 3 12 18 3 12 18 4 13 19 4 13 19 4 13 19 7 20 21 7 20 21 7 20 21 5 22 23 5 22 23 5 22 23 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">56.8436 -67.2897 174.4356 -73.1137 165.1008 46.1335 64.8233 -61.6406 -178.3238 -68.8374 168.6373 51.1946 48.4422 168.3114 -72.5019 -132.8084 -11.8779 105.3417 45.1527 166.0832 -76.6972 -0.8312 179.3124 -178.735 1.4086 -79.6059 38.6102 159.5517 42.4139 160.63 -78.4285 166.4231 -75.3608 45.5807 160.2917 -74.5551 47.5422 36.3735 161.5267 -76.376 -86.5512 38.602 160.6993 156.3385 -85.6067 34.8913 35.255 153.3098 -86.1922 -84.3937 33.6611 154.1591 -60.0215 -179.177 62.7359 174.1602 55.0047 -63.0824 52.2457 -66.9098 175.0031 -58.3859 -176.0698 63.7575 179.607 61.9232 -58.2495 59.8434 -57.8404 -178.0131 -61.1959 55.4108 177.192 118.6597 -124.7335</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.492007"
                                 y3="-0.266611"
                                 z3="-1.596992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.39126"
                                 y3="-1.839087"
                                 z3="0.381474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.528588"
                                 y3="1.027712"
                                 z3="1.682267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.147342"
                                 y3="0.531162"
                                 z3="-1.274868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.486813"
                                 y3="0.056222"
                                 z3="0.272155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.74441"
                                 y3="-0.78564"
                                 z3="-1.224802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.121165"
                                 y3="0.896714"
                                 z3="0.184734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.658141"
                                 y3="0.33817"
                                 z3="-0.314946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.724181"
                                 y3="-0.440641"
                                 z3="0.490296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.702628"
                                 y3="0.360613"
                                 z3="0.42694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.133857"
                                 y3="-0.354582"
                                 z3="-0.147063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.789306"
                                 y3="1.031292"
                                 z3="-0.433003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.176728"
                                 y3="0.262754"
                                 z3="0.80203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.012813"
                                 y3="-0.093734"
                                 z3="-0.259051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.29759"
                                 y3="-0.177757"
                                 z3="0.514418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.0147"
                                 y3="1.368067"
                                 z3="-0.558769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.713234"
                                 y3="-0.128687"
                                 z3="1.557201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.014718"
                                 y3="-0.663139"
                                 z3="0.741092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.449885"
                                 y3="-1.373223"
                                 z3="-0.485199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.792807"
                                 y3="0.551365"
                                 z3="-1.451867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.568706"
                                 y3="2.108136"
                                 z3="-0.595388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.211314"
                                 y3="-0.251769"
                                 z3="1.780375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.004172"
                                 y3="1.346678"
                                 z3="0.937235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.39026"
                                 y3="-1.253208"
                                 z3="-1.491668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.842662"
                                 y3="-2.124858"
                                 z3="1.140952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.247595"
                                 y3="1.364978"
                                 z3="1.075645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.372726"
                                 y3="1.986323"
                                 z3="1.558999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.544886"
                                 y3="0.187048"
                                 z3="-1.988497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.539314"
                                 y3="0.451871"
                                 z3="-0.6319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.961932"
                                 y3="-0.928367"
                                 z3="0.053194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.141763"
                                 y3="-0.484472"
                                 z3="1.556318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.84691"
                                 y3="0.773271"
                                 z3="0.518989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C8H17NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0886999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO6/c1-4(11)9-2-5(12)7(14)8(15)6(13)3-10/h5-10,12-15H,2-3H2,1H3">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 id="a28"
                                 x3="2.561696"
                                 y3="0.186227"
                                 z3="-2.007276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.481661"
                                 y3="0.181484"
                                 z3="-1.020174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.305454"
                                 y3="0.528253"
                                 z3="0.008532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.849634"
                                 y3="-1.18561"
                                 z3="0.095286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.363592"
                                 y3="-0.068283"
                                 z3="1.415926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C8H17NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0886999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO6/c1-4(11)9-2-5(12)7(14)8(15)6(13)3-10/h5-10,12-15H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,10,11,8,9,7,5,6,3,4,1,2/CRV:4.3,11.1/rA:32OOOOOO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7s10;s5s11;s6s7;s14;s8;s9;s10;s11;s12;s12;s13;s13;s1;s2;s7;s3;s4;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.161499 0.000000 3.765712 2.873284 0.000000 2.792982 3.699315 5.047475 0.000000 5.135063 4.423101 6.613157 2.784602 0.000000 4.941348 6.731455 5.054806 7.492646 9.966475 0.000000 4.363454 5.165691 2.927800 6.608012 8.802223 2.326020 0.000000 1.481728 2.489646 2.518636 2.810701 4.989618 5.084339 3.856347 0.000000 2.511477 1.471122 2.827986 2.504498 3.847073 6.511832 5.034549 1.551081 0.000000 2.459636 2.848469 1.493339 4.356151 6.354713 4.101614 2.470946 1.549993 2.573149 0.000000 2.837903 2.411832 4.371207 1.474964 2.460942 7.545935 6.364828 2.569148 1.547953 3.921876 0.000000 3.121952 4.374324 2.486565 5.220096 7.550534 2.847918 1.464693 2.569015 3.919982 1.533573 5.135870 0.000000 4.361538 3.189308 5.227010 2.387486 1.460343 8.955217 7.583592 3.886575 2.564707 5.130479 1.533582 6.396486 0.000000 5.094994 6.288358 4.284737 7.571425 9.882224 1.267971 1.390231 4.918895 6.204549 3.648431 7.427067 2.499573 8.741711 0.000000 6.480846 7.260129 5.131425 8.959445 11.138540 2.452488 2.466732 6.225879 7.372751 4.814863 8.682816 3.852061 9.936499 1.525748 0.000000 2.043988 3.424329 3.013438 2.689960 5.132251 5.241278 4.118671 1.104817 2.182678 2.206403 2.937326 2.696343 4.102914 5.166181 6.542684 0.000000 3.419816 2.130504 2.720932 2.969405 4.050045 6.956281 5.249675 2.165704 1.111996 2.947900 2.191962 4.180492 2.640202 6.533049 7.640729 2.398056 0.000000 2.599383 2.708264 2.040946 4.811031 6.612040 4.084401 2.664911 2.178765 2.947082 1.103678 4.187873 2.168536 5.443616 3.621960 4.651170 3.086953 3.551524 0.000000 2.838238 2.434573 4.821644 2.131017 2.708228 7.631914 6.620171 3.012949 2.163350 4.225300 1.109508 5.479175 2.167449 7.569405 8.792412 3.618856 3.055119 4.210993 0.000000 2.795398 4.805629 3.448020 5.156979 7.661923 2.378424 2.083112 2.788560 4.295254 2.181368 5.267480 1.104776 6.657839 2.551113 4.057959 2.876210 4.748306 2.559372 5.489533 0.000000 3.615649 4.854772 2.755908 5.219984 7.606485 3.450965 2.132964 2.838788 4.130306 2.173378 5.311988 1.112798 6.446514 3.144615 4.429453 2.538901 4.144979 3.085823 5.850162 1.787719 0.000000 4.879147 2.947412 5.248792 3.363291 2.065934 9.306145 7.793202 4.332086 2.833028 5.348800 2.175932 6.747237 1.101478 8.979750 10.061671 4.743023 2.882465 5.518202 2.490921 7.102225 6.893536 0.000000 4.751004 3.669945 5.146457 2.644787 2.129122 9.069334 7.581994 4.014201 2.787607 5.218616 2.167262 6.376244 1.112870 8.807304 10.000027 3.986146 2.427598 5.727030 3.084010 6.736584 6.241301 1.808349 0.000000 0.992992 2.830359 3.910642 3.280996 5.207969 5.163867 4.580410 2.024291 2.660656 2.680206 2.957045 3.556579 4.458666 5.255242 6.527068 2.873566 3.708851 2.407705 2.617511 3.272618 4.249623 4.790418 5.029639 0.000000 3.667611 0.995571 2.185378 4.458292 5.259689 6.487257 4.683619 2.745503 1.998010 2.593925 3.260577 4.101564 3.928105 5.873725 6.709440 3.638939 2.282183 2.466918 3.414868 4.724313 4.576857 3.619064 4.211899 3.398809 0.000000 4.924781 5.100086 2.596339 6.983793 8.963845 3.237139 1.021882 4.189653 5.123665 2.686153 6.570964 2.137618 7.657925 2.100384 2.609849 4.517753 5.202566 2.846188 6.863218 2.988535 2.629617 7.750462 7.612247 5.066210 4.447644 0.000000 4.138034 3.453510 0.992436 5.040447 6.654238 5.385900 3.256625 2.743216 3.048163 2.046337 4.536090 2.685122 5.257231 4.644557 5.523891 2.874453 2.621212 2.880667 5.180829 3.695827 2.532806 5.384744 4.969158 4.479521 2.850645 2.939254 0.000000 2.070265 3.835335 4.999609 0.996385 3.620534 6.774193 6.143353 2.535992 2.730549 4.043288 2.004183 4.750293 3.246625 6.975619 8.404728 2.466553 3.407433 4.426566 2.315040 4.506221 4.852438 4.116334 3.586512 2.643495 4.579198 6.638778 5.085430 0.000000 4.868617 4.793607 6.763942 2.278478 0.993999 9.715597 8.721536 4.865971 3.982609 6.339271 2.514880 7.389058 1.981046 9.741843 11.074393 4.856253 4.237509 6.670384 2.834030 7.393789 7.388589 2.864934 2.438685 5.075725 5.647205 8.984000 6.753579 3.082303 0.000000 7.247870 8.207877 5.931307 9.667944 11.953233 2.783475 3.176359 6.983974 8.201663 5.629929 9.503408 4.482140 10.755551 2.155341 1.103901 7.163452 8.406745 5.599193 9.674973 4.633767 4.860497 10.939924 10.750058 7.391721 7.657670 3.359712 6.187873 9.099825 11.837000 0.000000 6.769286 7.572194 5.757985 9.389525 11.517456 2.747339 3.212012 6.702244 7.823409 5.326309 9.064632 4.504695 10.367201 2.153884 1.103230 7.135019 8.213226 4.951458 9.042541 4.547949 5.237415 10.450375 10.538111 6.681729 7.073683 3.405755 6.281700 8.777994 11.467844 1.775563 0.000000 6.749220 7.044660 4.776274 9.089116 11.095295 3.368731 2.578831 6.289746 7.265788 4.781207 8.671990 4.042866 9.817167 2.213198 1.103783 6.657624 7.430368 4.619866 8.822123 4.509304 4.574583 9.847358 9.842443 6.755953 6.372355 2.271469 5.169608 8.636740 11.118295 1.795472 1.796872 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6095329 0.2051629 0.1913241</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= 177 177 177 177 177 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7750 NPrTT= 39147 LenC2= 6766 LenP2D= 22039.</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= 184 RedAO= T EigKep= 2.15D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 177 177 177 177 177 MxSgAt= 32 MxSgA2= 32.</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">-819.768945930319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.731330080154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037615850166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.034685069611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303354989457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.041515035707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006829966096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.128114013593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086598977886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131606561924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003492548331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131790611649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184049725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131830191147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039579498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131927368561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097177413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131927607790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131927679965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131927717099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131927723233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131927723956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131927724024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.131927724001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-820.131927724</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.170701436755e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.118702643731e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.384315250762e+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=148136820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122390 IEndB=      122390 NGot=   402653184 MDV=   257682085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682085 LenY=   257647788</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.22218779e+00 8.90164500e-01 1.27194485e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 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">0.000953089 -0.014810975 -0.029640291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007466635 -0.026404794 -0.000893008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002929416 0.003999038 0.031746518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006960750 0.015925679 -0.025031115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026286469 -0.002611807 -0.007360832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011938272 -0.042798730 -0.055144116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006114963 -0.003302091 -0.007938733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000663701 0.011015378 0.013326550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006451714 0.008405498 0.002009242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004742258 -0.001808206 -0.014457983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001121294 0.003293394 0.012622607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006811757 -0.008630574 -0.011432993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003345639 -0.010859494 0.004785547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289035 0.044192667 0.044879831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017231084 -0.006348902 0.003272142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003193846 -0.005091470 0.007469914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000592656 0.003648908 -0.003761491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162947 0.004044792 -0.008703647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002173594 0.004103816 0.009483409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003621143 0.004351457 0.014246804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002893510 -0.000736424 0.002844858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006106808 0.001507134 -0.000755793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008965139 0.001732262 0.001852612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001463533 0.002600509 0.003499686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005300874 -0.004481103 0.005440159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004874169 0.001896991 0.005568087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002775994 0.009748042 -0.003238785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001079941 0.001203031 0.002142259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001795568 0.000869314 -0.001953134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002678906 0.000144462 -0.000941160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002661814 -0.000028509 0.005507137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000292769 0.005230707 0.000555718</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055144116</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013027978</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152176029654</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152254801320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078771665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152254463475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000337845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152099346438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000155117037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152099193878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000152559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152099672973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000479095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152099799640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152099834211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152099834352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152099834371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152099834384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-820.152099834</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.164552801077e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.081085946054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.365534892870e+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=148136820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122390 IEndB=      122390 NGot=   402653184 MDV=   257682085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682085 LenY=   257647788</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.808213 -18.797525 -18.777071 -18.765807 -18.746200 -18.735137 -14.036941 -10.008775 -9.987944 -9.982762 -9.973735 -9.959262 -9.953784 -9.939699 -9.909142 -0.978769 -0.963793 -0.949681 -0.943643 -0.936606 -0.909928 -0.853158 -0.736000 -0.709487 -0.682888 -0.651797 -0.605405 -0.580070 -0.546313 -0.538848 -0.501798 -0.494971 -0.478071 -0.469108 -0.447473 -0.440403 -0.424727 -0.422793 -0.418200 -0.404573 -0.391874 -0.383117 -0.367178 -0.362250 -0.358552 -0.352149 -0.345180 -0.338332 -0.320530 -0.315198 -0.300431 -0.296646 -0.283966 -0.270643 -0.261937 -0.236306 -0.231460 -0.225591 -0.209337 -0.207211 -0.028720 -0.014595 0.014835 0.031457 0.053032 0.061905 0.072284 0.075080 0.097272 0.097491 0.107760 0.111615 0.114613 0.119622 0.123078 0.129415 0.137330 0.140545 0.145617 0.154923 0.161530 0.166450 0.170535 0.180069 0.192667 0.201484 0.203835 0.223925 0.229308 0.243235 0.248963 0.259516 0.260772 0.276951 0.288508 0.308348 0.319046 0.327376 0.339359 0.354863 0.361092 0.362991 0.381848 0.388420 0.391480 0.399221 0.418643 0.421496 0.436440 0.439568 0.465027 0.475845 0.492768 0.498337 0.517103 0.544403 0.579494 0.601471 0.619570 0.624536 0.635980 0.640833 0.659606 0.699683 0.734268 0.759659 0.773774 0.779885 0.785233 0.789835 0.809726 0.823814 0.835130 0.836456 0.856744 0.874122 0.885548 0.900461 0.908634 0.923783 0.937203 0.945332 0.970305 0.984186 1.002643 1.022725 1.034343 1.042522 1.053608 1.070736 1.083055 1.090178 1.098530 1.110806 1.134307 1.150191 1.170413 1.215476 1.230000 1.265876 1.295285 1.365748 1.488345 1.640577 1.660705 1.674161 1.682382 1.753112 1.777154 22.387421 22.405593 22.497072 22.570867 22.599525 22.610935 22.618417 22.633809 31.459150 41.463249 41.480437 41.498342 41.517290 41.532251 41.538460</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.118501 29.118292 29.118049 29.118246 29.118878 29.117939 22.045964 15.959304 15.958753 15.958334 15.958562 15.958656 15.957150 15.958437 15.955350 2.373618 2.533034 2.455188 2.573347 2.518179 2.635640 2.134331 1.787485 1.693496 1.569513 1.609897 1.624998 1.599637 1.605908 1.633021 1.490431 1.558196 1.455299 1.349569 1.613929 1.507493 1.474830 1.634486 1.488992 1.263478 1.444801 1.528338 1.415204 1.367254 1.441027 1.654641 2.089038 2.046632 1.875555 1.551570 2.149710 2.166053 2.315919 2.147068 2.331066 2.241391 2.248324 2.026389 2.233373 2.349879 2.028007 1.793619 1.601311 1.883878 1.357696 1.795492 1.736896 1.758427 1.487325 1.688649 1.644617 1.633758 1.485396 1.544056 1.505455 1.515043 1.630479 1.524392 1.160477 1.192960 1.753634 1.267110 1.472253 1.804453 1.876885 1.836977 1.860004 1.929739 1.796962 1.378258 1.966072 1.548103 1.691783 1.591274 1.730209 1.382545 1.898107 1.841067 2.047804 1.953243 1.773967 1.784744 1.978449 2.723666 2.128683 1.999350 2.388449 2.008016 1.815877 1.814088 2.241450 2.040070 2.576917 3.106672 1.971626 2.089106 2.397950 2.405434 2.343686 2.465914 2.367164 2.310639 2.412904 2.567451 2.490783 2.697339 2.795983 2.705299 2.779367 2.770186 2.857871 2.839231 3.030703 2.995881 2.981135 2.926688 2.746364 3.006978 2.875392 2.911941 2.950093 2.813282 2.790377 2.942176 2.783211 2.875205 2.781176 2.741052 2.621319 2.947611 2.838835 2.724354 2.775420 2.757382 2.689724 2.750755 2.695236 2.729046 2.827781 2.983868 3.057130 3.511978 3.406583 5.074332 4.903761 4.653611 5.007083 5.012913 4.796649 57.407783 57.417881 57.413590 57.406446 57.385991 57.393577 57.379207 57.373115 80.074524 105.848809 105.847136 105.851449 105.847265 105.846880 105.847320</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.164552801077D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6822.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T06:09:33.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13235 0.85947 0.94500 0.91693 1.34273 0.99433 1.09873 0.54600 0.21926 0.39403 1.13235 0.85946 0.94420 0.91798 1.21436 1.10288 1.12144 0.42703 0.38756 0.34049 1.13236 0.85946 0.94379 0.92163 1.33484 1.04255 1.05412 0.53804 0.26747 0.36671 1.13232 0.85950 0.93989 0.92265 1.21446 1.21579 1.01404 0.44828 0.45284 0.27605 1.13236 0.85949 0.94756 0.90495 1.11340 1.29216 1.03128 0.40790 0.49541 0.25680 1.13252 0.85921 0.97295 0.85879 1.28810 1.05882 1.03086 0.45451 0.39386 0.22084 1.15918 0.83118 0.82743 0.69021 0.96896 1.15819 0.98205 0.13101 0.45352 0.15063 1.17447 0.81398 0.73962 0.57728 0.89128 0.86231 0.78720 0.04992 0.18914 0.07654 1.17445 0.81400 0.73913 0.57171 0.88935 0.80258 0.85184 0.04721 0.09189 0.15612 1.17450 0.81395 0.74373 0.56227 0.90015 0.92695 0.70467 0.06703 0.24857 0.03980 1.17445 0.81402 0.74543 0.54146 0.89307 0.89366 0.75788 0.07578 0.15752 0.06898 1.17426 0.81422 0.72932 0.64187 0.78731 0.92354 0.94398 0.02506 0.18345 0.17962 1.17439 0.81417 0.74417 0.60682 0.76089 0.94845 0.88303 0.06170 0.20383 0.12792 1.17460 0.81424 0.79687 0.22715 0.87049 0.73270 0.86199 0.08595 0.15362 0.03356 1.17419 0.81433 0.72688 0.71010 0.89276 0.93754 0.90653 0.18053 0.24078 0.18582 0.51511 0.21680 0.51481 0.28575 0.51395 0.21439 0.51155 0.25643 0.49917 0.20906 0.51137 0.27383 0.51407 0.25305 0.51278 0.30536 0.48094 0.16240 0.47457 0.14348 0.49218 0.19727 0.48526 0.17052 0.47033 0.14466 0.47964 0.16347 0.50360 0.24140 0.50376 0.24031 0.51067 0.27806</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.448828 -0.447753 -0.460970 -0.475825 -0.441285 -0.270453 -0.352353 -0.161743 -0.138284 -0.181617 -0.122252 -0.402645 -0.325364 0.248830 -0.769463 0.268084 0.199440 0.271661 0.232021 0.291771 0.214799 0.232885 0.181864 0.356666 0.381952 0.310553 0.344225 0.385008 0.356886 0.255000 0.255928 0.211263</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">-1.38461523e+00 8.45378346e-01 1.51479677e+00</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">-3.5193 2.1487 3.8502</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6416</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.5980 -85.5434 -96.3307</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8013 -16.9241 5.7810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.1073 14.9473 4.1600 2.8013 -16.9241 5.7810</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-218.2334 -14.3774 21.7150 -16.0851 14.9982 53.5551 31.8211 -2.2838 1.9150 8.1210</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6941.2864 -250.3744 -658.6384 218.4295 -463.0237 90.2456 35.2809 -147.3985 10.8118 -1059.0079 -1180.6074 -138.8557 20.2046 -28.3223 19.6389</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">-820.1520998</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.187E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.633E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.2057856,11.1129394,3.0928462,2.0827021,-12.5826574,4.2980266</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17N1O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3846152 0.8453783 1.5147968</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="0.69589223"
                        y3="-0.56361412"
                        z3="-1.51481968">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002922 0.000019818 0.000038385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001220 0.000004523 -0.000005730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028554 0.000018736 0.000030761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000041706 0.000003372 -0.000003246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001571 -0.000003203 0.000004488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011952 -0.000001003 0.000009412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007644 -0.000008357 0.000016176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003532 -0.000038104 -0.000033396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007211 -0.000012968 0.000012987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008830 -0.000021434 -0.000018322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000384 0.000003821 0.000002407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002237 -0.000003507 0.000019892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001709 -0.000005923 0.000003896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024922 0.000021815 -0.000071989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021319 0.000052451 0.000036887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003037 -0.000003115 -0.000007494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001850 0.000005266 -0.000001538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008641 0.000004526 0.000009900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000383 -0.000001076 0.000002377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005731 -0.000006052 -0.000008292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011120 -0.000000958 -0.000007248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002541 -0.000001515 0.000008660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001143 0.000001643 -0.000001509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001565 0.000003117 0.000002796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015281 0.000002754 -0.000010835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013548 0.000018591 -0.000001361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005279 0.000007565 -0.000003947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000013761 -0.000007282 -0.000003521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003952 -0.000000069 0.000001345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000022883 -0.000025482 -0.000016594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003187 -0.000011344 -0.000004890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009889 -0.000016605 -0.000000460</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.59857109"
                        y3="-1.1423586"
                        z3="1.45928502"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.65155387"
                        y3="0.61180545"
                        z3="1.79929677"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.26099938"
                        y3="0.53413286"
                        z3="-1.38863404"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.62436465"
                        y3="-0.20889332"
                        z3="-0.11724775"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.20542161"
                        y3="0.01990479"
                        z3="-1.74622666"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.13882633"
                        y3="0.52973201"
                        z3="0.25697611"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.66739994"
                        y3="0.32116204"
                        z3="-0.32659496"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.85841214"
                        y3="0.04271069"
                        z3="0.62724329"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70076603"
                        y3="0.14750441"
                        z3="0.38082438"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.16410015"
                        y3="-0.25773864"
                        z3="-0.14804159"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84963452"
                        y3="0.83364452"
                        z3="-0.36828207"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.42233562"
                        y3="0.10110868"
                        z3="0.65192427"/>
                  <atom elementType="C"
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                        x3="-4.24525794"
                        y3="0.12969691"
                        z3="-0.48364651"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.50528241"
                        y3="-0.16306801"
                        z3="0.32538658"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.77131127"
                        y3="1.33328545"
                        z3="-0.75721094"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.99628801"
                        y3="0.94182988"
                        z3="1.26686102"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.92045282"
                        y3="-0.92877532"
                        z3="0.48789831"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.17895394"
                        y3="-1.34224091"
                        z3="-0.38179642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89562919"
                        y3="0.47948104"
                        z3="-1.41374015"/>
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                        x3="-1.66948141"
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                        z3="-0.39557476"/>
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                        y3="-0.50060643"
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                        y3="1.18170658"
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                        z3="-2.00727639"/>
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                        id="a32"
                        x3="-5.36359162"
                        y3="-0.06828261"
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
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                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
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                  <bond atomRefs2="a12 a20" order="S"/>
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                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0886999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17NO6/c1-4(11)9-2-5(12)7(14)8(15)6(13)3-10/h5-10,12-15H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,10,11,8,9,7,5,6,3,4,1,2/CRV:4.3,11.1/rA:32OOOOOO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7s10;s5s11;s6s7;s14;s8;s9;s10;s11;s12;s12;s13;s13;s1;s2;s7;s3;s4;s5;s15;s15;s15;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H17NO6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.69589"
                        y3="-0.56361"
                        z3="-1.51482"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.59857"
                        y3="-1.14236"
                        z3="1.45929"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.65155"
                        y3="0.61181"
                        z3="1.7993"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.2610"
                        y3="0.53413"
                        z3="-1.38863"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.62437"
                        y3="-0.20889"
                        z3="-0.11725"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.20542"
                        y3="0.01991"
                        z3="-1.74623"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.13883"
                        y3="0.52973"
                        z3="0.25698"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6674"
                        y3="0.32116"
                        z3="-0.3266"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.85841"
                        y3="0.04271"
                        z3="0.62724"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.70077"
                        y3="0.1475"
                        z3="0.38082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1641"
                        y3="-0.25774"
                        z3="-0.14804"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84964"
                        y3="0.83365"
                        z3="-0.36828"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.42234"
                        y3="0.10111"
                        z3="0.65192"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.24526"
                        y3="0.1297"
                        z3="-0.48365"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.50528"
                        y3="-0.16307"
                        z3="0.32539"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.77131"
                        y3="1.33329"
                        z3="-0.75721"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.99629"
                        y3="0.94183"
                        z3="1.26686"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.92045"
                        y3="-0.92878"
                        z3="0.4879"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.17895"
                        y3="-1.34224"
                        z3="-0.3818"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89563"
                        y3="0.47948"
                        z3="-1.41374"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.66948"
                        y3="1.93142"
                        z3="-0.39558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.47302"
                        y3="-0.50061"
                        z3="1.57313"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.38632"
                        y3="1.18171"
                        z3="0.91554"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6977"
                        y3="-1.50512"
                        z3="-1.19924"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.91696"
                        y3="-0.87287"
                        z3="2.13304"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.19442"
                        y3="0.59093"
                        z3="1.27551"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.48347"
                        y3="1.58976"
                        z3="1.81616"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5617"
                        y3="0.18623"
                        z3="-2.00728"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.48166"
                        y3="0.18148"
                        z3="-1.02017"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.30545"
                        y3="0.52825"
                        z3="0.00853"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.84963"
                        y3="-1.18561"
                        z3="0.09529"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.36359"
                        y3="-0.06828"
                        z3="1.41593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C8H17NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0886999999999</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/C8H17NO6/c1-4(11)9-2-5(12)7(14)8(15)6(13)3-10/h5-10,12-15H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,10,11,8,9,7,5,6,3,4,1,2/CRV:4.3,11.1/rA:32OOOOOO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7s10;s5s11;s6s7;s14;s8;s9;s10;s11;s12;s12;s13;s13;s1;s2;s7;s3;s4;s5;s15;s15;s15;/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-12158.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=000298315-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">000298315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 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="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="32">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000210 0.000043 0.048085 0.016551</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">-3.833153e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1078.9436338060</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="0.695892"
                                 y3="-0.563614"
                                 z3="-1.51482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.598571"
                                 y3="-1.142359"
                                 z3="1.459285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.651554"
                                 y3="0.611805"
                                 z3="1.799297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.260999"
                                 y3="0.534133"
                                 z3="-1.388634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.624365"
                                 y3="-0.208893"
                                 z3="-0.117248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.205422"
                                 y3="0.019905"
                                 z3="-1.746227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.138826"
                                 y3="0.529732"
                                 z3="0.256976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6674"
                                 y3="0.321162"
                                 z3="-0.326595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.858412"
                                 y3="0.042711"
                                 z3="0.627243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.700766"
                                 y3="0.147504"
                                 z3="0.380824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1641"
                                 y3="-0.257739"
                                 z3="-0.148042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.849635"
                                 y3="0.833645"
                                 z3="-0.368282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.422336"
                                 y3="0.101109"
                                 z3="0.651924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.245258"
                                 y3="0.129697"
                                 z3="-0.483647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.505282"
                                 y3="-0.163068"
                                 z3="0.325387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.771311"
                                 y3="1.333285"
                                 z3="-0.757211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.996288"
                                 y3="0.94183"
                                 z3="1.266861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.920453"
                                 y3="-0.928775"
                                 z3="0.487898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.178954"
                                 y3="-1.342241"
                                 z3="-0.381796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.895629"
                                 y3="0.479481"
                                 z3="-1.41374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.669481"
                                 y3="1.931424"
                                 z3="-0.395575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.473015"
                                 y3="-0.500606"
                                 z3="1.573132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.386322"
                                 y3="1.181707"
                                 z3="0.915535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.697702"
                                 y3="-1.505124"
                                 z3="-1.199242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.916957"
                                 y3="-0.872872"
                                 z3="2.133037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.194424"
                                 y3="0.590932"
                                 z3="1.275508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.483473"
                                 y3="1.58976"
                                 z3="1.816157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.561696"
                                 y3="0.186227"
                                 z3="-2.007276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.481661"
                                 y3="0.181484"
                                 z3="-1.020174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.305454"
                                 y3="0.528253"
                                 z3="0.008532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.849634"
                                 y3="-1.18561"
                                 z3="0.095286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.363592"
                                 y3="-0.068283"
                                 z3="1.415926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C8H17NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0886999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO6/c1-4(11)9-2-5(12)7(14)8(15)6(13)3-10/h5-10,12-15H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,10,11,8,9,7,5,6,3,4,1,2/CRV:4.3,11.1/rA:32OOOOOO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7s10;s5s11;s6s7;s14;s8;s9;s10;s11;s12;s12;s13;s13;s1;s2;s7;s3;s4;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.161499 0.000000 3.765713 2.873284 0.000000 2.792981 3.699315 5.047475 0.000000 5.135064 4.423102 6.613157 2.784602 0.000000 4.941348 6.731456 5.054806 7.492646 9.966475 0.000000 4.363454 5.165691 2.927800 6.608011 8.802223 2.326021 0.000000 1.481728 2.489647 2.518636 2.810701 4.989618 5.084339 3.856347 0.000000 2.511477 1.471123 2.827987 2.504497 3.847073 6.511833 5.034548 1.551081 0.000000 2.459636 2.848469 1.493340 4.356150 6.354713 4.101614 2.470946 1.549993 2.573149 0.000000 2.837903 2.411832 4.371207 1.474964 2.460943 7.545935 6.364827 2.569147 1.547953 3.921876 0.000000 3.121953 4.374325 2.486566 5.220096 7.550535 2.847918 1.464692 2.569016 3.919982 1.533574 5.135870 0.000000 4.361539 3.189309 5.227010 2.387486 1.460343 8.955218 7.583592 3.886575 2.564708 5.130480 1.533583 6.396487 0.000000 5.094994 6.288358 4.284737 7.571424 9.882224 1.267971 1.390231 4.918895 6.204549 3.648431 7.427067 2.499572 8.741712 0.000000 6.480845 7.260128 5.131424 8.959444 11.138540 2.452488 2.466732 6.225878 7.372751 4.814863 8.682815 3.852060 9.936499 1.525748 0.000000 2.043988 3.424329 3.013438 2.689960 5.132251 5.241278 4.118670 1.104817 2.182678 2.206402 2.937326 2.696343 4.102914 5.166181 6.542684 0.000000 3.419816 2.130505 2.720932 2.969405 4.050045 6.956281 5.249675 2.165704 1.111996 2.947900 2.191963 4.180493 2.640202 6.533049 7.640728 2.398056 0.000000 2.599383 2.708264 2.040946 4.811030 6.612040 4.084401 2.664910 2.178765 2.947082 1.103677 4.187873 2.168536 5.443616 3.621960 4.651169 3.086953 3.551524 0.000000 2.838239 2.434572 4.821644 2.131017 2.708228 7.631915 6.620170 3.012949 2.163350 4.225300 1.109507 5.479176 2.167449 7.569405 8.792412 3.618856 3.055119 4.210993 0.000000 2.795397 4.805629 3.448020 5.156979 7.661923 2.378424 2.083112 2.788560 4.295254 2.181368 5.267480 1.104776 6.657839 2.551113 4.057958 2.876209 4.748306 2.559371 5.489533 0.000000 3.615648 4.854772 2.755909 5.219983 7.606485 3.450965 2.132965 2.838788 4.130305 2.173379 5.311988 1.112798 6.446514 3.144615 4.429453 2.538901 4.144979 3.085823 5.850162 1.787720 0.000000 4.879147 2.947412 5.248792 3.363291 2.065935 9.306146 7.793201 4.332086 2.833028 5.348799 2.175933 6.747238 1.101478 8.979750 10.061670 4.743023 2.882464 5.518202 2.490921 7.102225 6.893536 0.000000 4.751005 3.669946 5.146457 2.644787 2.129122 9.069334 7.581993 4.014200 2.787607 5.218616 2.167263 6.376244 1.112870 8.807304 10.000026 3.986146 2.427598 5.727030 3.084010 6.736583 6.241301 1.808349 0.000000 0.992992 2.830358 3.910641 3.280995 5.207968 5.163868 4.580410 2.024290 2.660656 2.680205 2.957044 3.556580 4.458666 5.255242 6.527068 2.873565 3.708851 2.407705 2.617510 3.272619 4.249623 4.790418 5.029638 0.000000 3.667611 0.995572 2.185378 4.458291 5.259690 6.487257 4.683618 2.745503 1.998010 2.593925 3.260577 4.101564 3.928106 5.873725 6.709439 3.638939 2.282183 2.466918 3.414868 4.724312 4.576857 3.619064 4.211900 3.398808 0.000000 4.924781 5.100086 2.596339 6.983793 8.963846 3.237139 1.021883 4.189653 5.123665 2.686153 6.570964 2.137618 7.657925 2.100385 2.609849 4.517753 5.202566 2.846187 6.863218 2.988536 2.629618 7.750462 7.612247 5.066210 4.447643 0.000000 4.138034 3.453511 0.992437 5.040447 6.654239 5.385901 3.256625 2.743216 3.048164 2.046338 4.536091 2.685122 5.257231 4.644557 5.523891 2.874454 2.621212 2.880667 5.180830 3.695827 2.532806 5.384744 4.969158 4.479521 2.850644 2.939254 0.000000 2.070265 3.835335 4.999609 0.996384 3.620534 6.774193 6.143353 2.535992 2.730549 4.043288 2.004182 4.750294 3.246625 6.975619 8.404728 2.466553 3.407432 4.426566 2.315039 4.506221 4.852438 4.116333 3.586511 2.643494 4.579197 6.638778 5.085430 0.000000 4.868617 4.793607 6.763943 2.278478 0.993999 9.715598 8.721536 4.865971 3.982609 6.339271 2.514880 7.389058 1.981046 9.741843 11.074392 4.856253 4.237509 6.670384 2.834030 7.393788 7.388589 2.864934 2.438685 5.075724 5.647205 8.984000 6.753580 3.082302 0.000000 7.247870 8.207877 5.931307 9.667943 11.953233 2.783475 3.176359 6.983974 8.201662 5.629929 9.503407 4.482140 10.755551 2.155341 1.103901 7.163452 8.406745 5.599193 9.674973 4.633767 4.860498 10.939923 10.750057 7.391721 7.657669 3.359712 6.187873 9.099825 11.837000 0.000000 6.769286 7.572194 5.757985 9.389524 11.517456 2.747339 3.212012 6.702244 7.823409 5.326309 9.064632 4.504695 10.367201 2.153884 1.103230 7.135019 8.213226 4.951458 9.042541 4.547949 5.237416 10.450375 10.538111 6.681729 7.073683 3.405755 6.281700 8.777994 11.467844 1.775563 0.000000 6.749220 7.044660 4.776274 9.089116 11.095296 3.368731 2.578831 6.289747 7.265788 4.781208 8.671991 4.042866 9.817168 2.213198 1.103782 6.657624 7.430369 4.619867 8.822124 4.509304 4.574584 9.847358 9.842443 6.755953 6.372355 2.271469 5.169609 8.636740 11.118295 1.795471 1.796871 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17NO6</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="0.55864"
                                 y3="-1.495951"
                                 z3="0.635407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.552186"
                                 y3="1.464777"
                                 z3="1.127371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.741537"
                                 y3="1.82825"
                                 z3="-0.564517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.091221"
                                 y3="-1.456023"
                                 z3="-0.541531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.507089"
                                 y3="-0.231134"
                                 z3="0.104406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.362496"
                                 y3="-1.613832"
                                 z3="0.204762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.262639"
                                 y3="0.351496"
                                 z3="-0.376766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.532534"
                                 y3="-0.324529"
                                 z3="-0.27157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.754833"
                                 y3="0.603883"
                                 z3="-0.048213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.811683"
                                 y3="0.420628"
                                 z3="-0.070816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.049473"
                                 y3="-0.198448"
                                 z3="0.228067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.999291"
                                 y3="-0.312025"
                                 z3="-0.706941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.315583"
                                 y3="0.56227"
                                 z3="-0.184426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.374327"
                                 y3="-0.352979"
                                 z3="0.071126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.604311"
                                 y3="0.493271"
                                 z3="0.385624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.594639"
                                 y3="-0.776929"
                                 z3="-1.2776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.880908"
                                 y3="1.222473"
                                 z3="-0.963629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.995538"
                                 y3="0.553819"
                                 z3="1.009258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.091768"
                                 y3="-0.411716"
                                 z3="1.316063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.06034"
                                 y3="-1.34901"
                                 z3="-0.330823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.853617"
                                 y3="-0.364883"
                                 z3="-1.808896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.40754"
                                 y3="1.493234"
                                 z3="0.397041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.253005"
                                 y3="0.805991"
                                 z3="-1.268475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.597152"
                                 y3="-1.162569"
                                 z3="1.569969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.879563"
                                 y3="2.150357"
                                 z3="0.865223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.294789"
                                 y3="1.369755"
                                 z3="-0.456511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.603156"
                                 y3="1.822122"
                                 z3="-1.54724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.387774"
                                 y3="-2.049923"
                                 z3="-0.160445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.330114"
                                 y3="-1.137444"
                                 z3="-0.263448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.432924"
                                 y3="0.183689"
                                 z3="-0.274798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.922752"
                                 y3="0.291599"
                                 z3="1.422466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.438568"
                                 y3="1.577844"
                                 z3="0.264931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C8H17NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.0886999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO6/c1-4(11)9-2-5(12)7(14)8(15)6(13)3-10/h5-10,12-15H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,10,11,8,9,7,5,6,3,4,1,2/CRV:4.3,11.1/rA:32OOOOOO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7s10;s5s11;s6s7;s14;s8;s9;s10;s11;s12;s12;s13;s13;s1;s2;s7;s3;s4;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6095326 0.2051629 0.1913241</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= 7750 NPrTT= 39147 LenC2= 6766 LenP2D= 22039.</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= 184 RedAO= T EigKep= 2.15D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 177 177 177 177 177 MxSgAt= 32 MxSgA2= 32.</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">-819.798372307243</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.688329846639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.110042460604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.029786248671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.341456402031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.017996831002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011789417668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.108855092158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090858261155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.151646196832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042791104674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.151994405100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348208269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152124484947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130079846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152133518565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009033618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152088124357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045394208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152087885235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000239123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152088401659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000516424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152088562026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152088606658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152088607175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152088607200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.152088607217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-820.152088607</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">8.164553243585e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.081085924173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.365534877401e+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=148137128.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122698 IEndB=      122698 NGot=   402653184 MDV=   257681777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681777 LenY=   257647480</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=  17020 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652676 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=148023881.</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= 17020 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.52D-15 1.01D-09 XBig12= 1.29D+02 4.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.52D-15 1.01D-09 XBig12= 4.35D+01 1.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.52D-15 1.01D-09 XBig12= 1.21D-01 4.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.52D-15 1.01D-09 XBig12= 8.46D-05 1.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.52D-15 1.01D-09 XBig12= 5.37D-09 1.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.52D-15 1.01D-09 XBig12= 4.58D-13 7.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.52D-15 1.01D-09 XBig12= 2.57D-16 1.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 444 with 99 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 116.56 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">148.666 1.087 110.161 -5.675 -1.683 90.839</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">185.378 8.499 208.000 -10.247 -6.533 158.343</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">PT1459S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T06:16:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.80821 -18.79753 -18.77707 -18.76580 -18.74620 -18.73514 -14.03694 -10.00878 -9.98794 -9.98277 -9.97374 -9.95926 -9.95378 -9.93970 -9.90914 -0.97877 -0.96379 -0.94968 -0.94364 -0.93660 -0.90993 -0.85316 -0.73600 -0.70949 -0.68289 -0.65180 -0.60540 -0.58007 -0.54631 -0.53885 -0.50180 -0.49497 -0.47808 -0.46911 -0.44747 -0.44040 -0.42473 -0.42279 -0.41820 -0.40457 -0.39187 -0.38312 -0.36718 -0.36225 -0.35855 -0.35215 -0.34518 -0.33833 -0.32053 -0.31520 -0.30043 -0.29664 -0.28397 -0.27064 -0.26194 -0.23630 -0.23146 -0.22559 -0.20934 -0.20721</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.02872 -0.01459 0.01483 0.03146 0.05303 0.06190 0.07228 0.07508 0.09727 0.09749 0.10776 0.11160 0.11461 0.11962 0.12308 0.12941 0.13733 0.14054 0.14562 0.15492 0.16153 0.16645 0.17054 0.18007 0.19267 0.20145 0.20383 0.22393 0.22930 0.24324 0.24897 0.25952 0.26077 0.27694 0.28851 0.30836 0.31904 0.32737 0.33936 0.35486 0.36109 0.36297 0.38185 0.38842 0.39148 0.39922 0.41864 0.42150 0.43644 0.43957 0.46503 0.47585 0.49278 0.49834 0.51710 0.54440 0.57949 0.60147 0.61957 0.62453 0.63597 0.64083 0.65961 0.69968 0.73427 0.75966 0.77378 0.77988 0.78523 0.78984 0.80973 0.82381 0.83513 0.83645 0.85674 0.87412 0.88554 0.90046 0.90863 0.92379 0.93721 0.94533 0.97030 0.98418 1.00264 1.02272 1.03434 1.04252 1.05361 1.07073 1.08305 1.09018 1.09853 1.11081 1.13431 1.15019 1.17041 1.21547 1.23000 1.26584 1.29528 1.36575 1.48834 1.64058 1.66071 1.67416 1.68238 1.75311 1.77715 22.38742 22.40559 22.49707 22.57087 22.59952 22.61094 22.61842 22.63381 31.45915 41.46325 41.48044 41.49834 41.51729 41.53225 41.53846</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.448812 -0.447735 -0.460978 -0.475833 -0.441288 -0.270424 -0.352323 -0.161908 -0.138253 -0.181522 -0.122190 -0.402648 -0.325354 0.248765 -0.769440 0.268085 0.199441 0.271663 0.231999 0.291774 0.214807 0.232880 0.181861 0.356669 0.381938 0.310551 0.344220 0.385000 0.356885 0.254990 0.255922 0.211263</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.092143 -0.065797 -0.116758 -0.090833 -0.084403 -0.270424 -0.041772 0.106177 0.061188 0.090140 0.109809 0.103932 0.089387 0.248765 -0.047266</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">-1.37189020e+00 1.53307623e+00 -8.33145548e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.48666282e+02 1.08716388e+00 1.10160683e+02 -5.67465874e+00 -1.68293384e+00 9.08394412e+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">-20.7678 -9.6365 0.0008 0.0010 0.0013 5.9525 20.6433 38.0784 41.8807</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">20.1969 37.7494 41.8737 62.8020 77.5380 79.0699 97.8056 106.2433 129.8443 189.4790 195.1969 226.3231 243.2546 269.3487 273.7425 290.5325 361.1371 378.1204 389.4520 434.8237 444.4022 464.7167 495.9726 503.6593 528.1029 571.4031 599.2772 607.7906 617.3872 632.2405 661.8871 725.3261 805.1458 840.0444 858.8719 897.5993 950.5162 975.4733 983.4988 1003.9439 1015.6537 1039.4099 1041.5143 1052.9624 1069.6274 1084.6397 1106.6300 1126.4818 1156.7625 1168.6916 1190.1231 1210.0044 1241.3569 1246.1882 1266.9322 1272.4613 1299.0739 1313.6723 1325.6294 1336.6501 1362.8329 1366.9796 1372.3129 1373.3662 1380.0741 1387.6468 1394.9093 1450.1016 1461.6240 1465.5644 1470.9119 1482.2052 1621.1353 2939.1354 2942.1381 2955.8119 2995.2317 2996.9939 3041.1105 3059.0788 3067.5135 3094.3712 3097.3274 3102.6012 3471.3796 3496.9861 3522.7542 3535.9445 3539.0706 3548.2713</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.8948 5.3070 5.0505 2.1811 1.8015 3.3348 5.6638 3.2833 3.6411 4.4027 6.8373 4.6415 4.4641 4.8743 4.2909 3.8970 2.9982 1.7604 1.6237 2.8815 1.3350 3.5405 1.5864 1.7721 3.0697 2.5993 3.1715 3.0932 1.1262 1.2629 1.2089 3.6884 3.4691 3.1187 2.6175 3.9301 5.2876 1.9388 3.1064 1.8573 2.7844 2.3698 1.6607 3.1956 2.5954 3.7151 2.8208 2.4690 1.2656 1.1859 1.2374 1.1635 1.6208 1.5155 1.1861 1.4243 1.2849 1.2305 1.2213 1.3664 1.3672 1.4131 1.2603 1.1934 1.2489 1.2307 1.6026 1.0468 1.0839 1.1545 1.0764 1.8582 6.7182 1.0697 1.0703 1.0827 1.0844 1.0361 1.0855 1.0864 1.0910 1.0939 1.0992 1.0995 1.0656 1.0652 1.0649 1.0657 1.0661 1.0776</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0014 0.0045 0.0052 0.0051 0.0064 0.0123 0.0319 0.0218 0.0362 0.0931 0.1535 0.1401 0.1556 0.2083 0.1894 0.1938 0.2304 0.1483 0.1451 0.3210 0.1553 0.4505 0.2299 0.2649 0.5044 0.5000 0.6711 0.6732 0.2529 0.2974 0.3120 1.1433 1.3250 1.2967 1.1376 1.8656 2.8147 1.0870 1.7704 1.1029 1.6923 1.5084 1.0614 2.0875 1.7495 2.5751 2.0353 1.8460 0.9978 0.9543 1.0326 1.0036 1.4716 1.3866 1.1217 1.3587 1.2775 1.2511 1.2645 1.4383 1.4961 1.5558 1.3984 1.3262 1.4015 1.3962 1.8372 1.2969 1.3643 1.4610 1.3721 2.4052 10.4025 5.4442 5.4589 5.5730 5.7318 5.4828 5.9150 5.9898 6.0485 6.1712 6.2132 6.2357 7.5653 7.6745 7.7863 7.8502 7.8672 7.9938</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">3.0734 4.5544 2.2203 2.9195 0.7154 8.6489 8.8732 0.3261 11.0131 10.1907 3.1712 11.8802 7.8829 5.4618 5.4383 6.7542 6.6351 65.8782 33.7737 11.5324 136.4163 1.9206 90.2417 84.6219 18.7036 20.0664 79.2868 59.8287 256.8665 96.4613 152.6045 51.3146 6.4431 44.5935 19.8727 40.5070 62.3114 30.2301 70.6318 21.8993 38.4161 97.2819 17.8736 42.0966 10.1072 13.3876 3.2883 10.3189 58.8181 13.6400 31.0492 39.5350 14.4712 10.9017 80.9526 101.5154 22.5410 15.8633 1.5184 0.8227 7.4402 18.2957 23.4622 56.5180 18.9143 60.5489 21.5647 16.1698 2.6880 96.0229 13.8721 177.9771 190.5194 51.1623 42.2387 43.1300 49.1667 10.9523 8.0377 14.1365 17.5087 18.6601 14.9475 14.4544 62.1353 34.8997 11.9838 15.3722 5.0595 25.4614</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.61" size="3">0.000018666 -0.000029998 -0.000017639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000000628 -0.000014603 -0.000001340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000018832 -0.000014876 -0.000006851</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.598571"
                        y3="-1.142359"
                        z3="1.459285"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.651554"
                        y3="0.611805"
                        z3="1.799297"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.260999"
                        y3="0.534133"
                        z3="-1.388634"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.624365"
                        y3="-0.208893"
                        z3="-0.117248"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.205422"
                        y3="0.019905"
                        z3="-1.746227"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.138826"
                        y3="0.529732"
                        z3="0.256976"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6674"
                        y3="0.321162"
                        z3="-0.326595"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.858412"
                        y3="0.042711"
                        z3="0.627243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.700766"
                        y3="0.147504"
                        z3="0.380824"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1641"
                        y3="-0.257739"
                        z3="-0.148042"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.849635"
                        y3="0.833645"
                        z3="-0.368282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.422336"
                        y3="0.101109"
                        z3="0.651924"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.245258"
                        y3="0.129697"
                        z3="-0.483647"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.505282"
                        y3="-0.163068"
                        z3="0.325387"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.771311"
                        y3="1.333285"
                        z3="-0.757211"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.996288"
                        y3="0.94183"
                        z3="1.266861"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.920453"
                        y3="-0.928775"
                        z3="0.487898"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.178954"
                        y3="-1.342241"
                        z3="-0.381796"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.895629"
                        y3="0.479481"
                        z3="-1.41374"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.669481"
                        y3="1.931424"
                        z3="-0.395575"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.473015"
                        y3="-0.500606"
                        z3="1.573132"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.386322"
                        y3="1.181707"
                        z3="0.915535"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.697702"
                        y3="-1.505124"
                        z3="-1.199242"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.916957"
                        y3="-0.872872"
                        z3="2.133037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.194424"
                        y3="0.590932"
                        z3="1.275508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.483473"
                        y3="1.58976"
                        z3="1.816157"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.561696"
                        y3="0.186227"
                        z3="-2.007276"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.481661"
                        y3="0.181484"
                        z3="-1.020174"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.305454"
                        y3="0.528253"
                        z3="0.008532"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.849634"
                        y3="-1.18561"
                        z3="0.095286"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.363592"
                        y3="-0.068283"
                        z3="1.415926"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.0886999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17NO6/c1-4(11)9-2-5(12)7(14)8(15)6(13)3-10/h5-10,12-15H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,10,11,8,9,7,5,6,3,4,1,2/CRV:4.3,11.1/rA:32OOOOOO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7s10;s5s11;s6s7;s14;s8;s9;s10;s11;s12;s12;s13;s13;s1;s2;s7;s3;s4;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
