<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000128272</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.1629"
                        y3="-0.4112"
                        z3="-0.1256"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.1555"
                        y3="-0.4027"
                        z3="0.1546"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.2737"
                        y3="-0.6394"
                        z3="-2.2509"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.3570"
                        y3="-0.4273"
                        z3="2.3274"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.3321"
                        y3="-2.0416"
                        z3="0.3191"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.3046"
                        y3="-2.0774"
                        z3="-0.2676"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.0856"
                        y3="-0.8024"
                        z3="1.7677"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.9971"
                        y3="-0.9760"
                        z3="-1.7727"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.0076"
                        y3="2.5788"
                        z3="-0.0824"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0022"
                        y3="-0.2376"
                        z3="0.0557"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1310"
                        y3="0.5617"
                        z3="-0.5571"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1428"
                        y3="0.6130"
                        z3="0.5778"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.0923"
                        y3="1.9119"
                        z3="-0.6012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.1058"
                        y3="1.9614"
                        z3="0.4967"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.1615"
                        y3="2.8080"
                        z3="-1.1647"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.1654"
                        y3="2.9037"
                        z3="0.9989"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2398"
                        y3="-0.2331"
                        z3="-1.1025"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2743"
                        y3="-0.1306"
                        z3="1.1484"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3136"
                        y3="-1.1727"
                        z3="-0.5061"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.3219"
                        y3="-1.1286"
                        z3="0.5564"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.2522"
                        y3="-1.2949"
                        z3="0.6619"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.2106"
                        y3="-1.3629"
                        z3="-0.6336"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3937"
                        y3="-0.9296"
                        z3="-0.7007"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3957"
                        y3="-0.8390"
                        z3="0.8829"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0063"
                        y3="3.5918"
                        z3="-0.1253"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.5375"
                        y3="3.4838"
                        z3="-0.3892"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.7568"
                        y3="3.4119"
                        z3="-1.9839"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0158"
                        y3="2.2490"
                        z3="-1.5576"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5600"
                        y3="3.5047"
                        z3="0.1727"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7455"
                        y3="3.5812"
                        z3="1.7501"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.0092"
                        y3="2.3825"
                        z3="1.4604"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.9977"
                        y3="-2.1769"
                        z3="-0.8081"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.8346"
                        y3="-0.6589"
                        z3="-1.3210"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0199"
                        y3="-2.0991"
                        z3="0.9644"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8763"
                        y3="-0.5422"
                        z3="1.2967"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.9622"
                        y3="-2.1380"
                        z3="1.0648"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.9028"
                        y3="-2.2455"
                        z3="-1.0268"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1409999999998</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/C13H15NO8/c1-6-8(12(19)21-4-10(15)16)3-9(7(2)14-6)13(20)22-5-11(17)18/h14-15,17H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,19,20,13,14,11,12,21,22,17,18,9,5,7,6,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:37OOO1O1OOO1O1NCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s11;s9s12;s13;s14;s1s3s11;s2s4s12;s1;s2;s5s7s19;s6s8s20;s10;s10;s9;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s5;s6;/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-7821.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=000128272.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000128272</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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="37">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">17 19 18 20 17 18 21 36 22 37 21 22 13 14 25 11 12 23 24 13 17 14 18 15 16 26 27 28 29 30 31 21 32 33 22 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3558 1.4314 1.3558 1.4314 1.2186 1.2186 1.3569 0.981 1.3569 0.9811 1.2219 1.2218 1.387 1.3866 1.0139 1.5161 1.5156 1.0974 1.0974 1.3515 1.4692 1.3513 1.4693 1.5046 1.5043 1.0952 1.0952 1.0939 1.0952 1.0953 1.0939 1.5034 1.0952 1.0952 1.5036 1.0952 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">17 18 21 22 13 13 14 11 11 11 12 12 23 10 10 13 10 10 14 9 9 11 9 9 12 13 13 13 26 26 27 14 14 14 29 29 30 1 1 3 2 2 4 1 1 1 21 21 32 2 2 2 22 22 34 5 5 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">19 20 36 37 14 25 25 12 23 24 23 24 24 13 17 17 14 18 18 11 15 15 12 16 16 26 27 28 27 28 28 29 30 31 30 31 31 3 11 11 4 12 12 21 32 33 32 33 33 22 34 35 34 35 35 7 19 19 8 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.1951 115.1916 111.9136 111.9061 124.7653 117.6169 117.617 113.9449 108.6934 108.8196 108.8359 108.7097 107.6583 121.2316 115.3996 123.3639 121.2467 115.423 123.3248 119.3985 114.6622 125.9372 119.4097 114.7336 125.8541 110.2601 110.2394 112.6524 108.4359 107.5491 107.5586 110.2234 110.2674 112.6887 108.4258 107.5653 107.5232 128.0449 108.507 123.4481 128.0408 108.5078 123.4514 109.7933 109.2223 109.3077 108.6504 108.615 111.2354 109.7852 109.2233 109.3134 108.6463 108.6168 111.2386 123.9812 110.2016 125.8172 123.9923 110.1879 125.8197</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">19 19 17 17 17 20 20 18 18 18 36 36 37 37 14 14 25 25 13 13 25 25 12 12 23 23 24 24 11 11 23 23 24 24 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 9 9 9 11 11 11 9 9 9 12 12 12 1 1 32 32 33 33 2 2 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 2 2 2 2 2 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">17 17 19 19 19 18 18 20 20 20 21 21 22 22 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 11 21 32 33 4 12 22 34 35 7 19 8 20 11 15 11 15 12 16 12 16 13 17 13 17 13 17 14 18 14 18 14 18 9 15 9 15 1 3 1 3 9 16 9 16 2 4 2 4 26 27 28 26 27 28 29 30 31 29 30 31 5 7 5 7 5 7 6 8 6 8 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">0.0006 -179.9762 -179.9974 -60.9571 60.9539 0.0102 -179.9678 179.9954 -60.9735 60.9458 -0.0205 -179.9706 -0.0128 -179.9648 0.0355 -179.4626 179.6946 0.1964 -0.0706 179.3749 -179.7296 -0.2842 0.6106 -178.6111 122.1571 -57.0646 -120.8659 59.9125 -0.6452 178.5282 -122.1128 57.0607 120.8921 -59.9344 -0.3331 179.1036 178.825 -1.7383 -90.82 89.202 89.9769 -90.0012 0.4009 -178.9777 -178.7057 1.9157 -89.1783 90.8425 89.976 -90.0032 59.415 -60.2799 179.5687 -120.045 120.2601 0.1087 60.5775 -59.0994 -179.2495 -120.0185 120.3046 0.1545 178.6059 -1.343 59.2148 -120.7341 -61.9206 118.1305 178.6054 -1.3455 59.2202 -120.7306 -61.9178 118.1313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 10678 LenP2D= 33481.</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= 250 RedAO= T EigKep= 7.58D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 60 out of a maximum of 182</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="105">0.00059 0.00095 0.00097 0.00162 0.00178 0.00478 0.00821 0.00947 0.00975 0.01359 0.01432 0.01628 0.01720 0.01927 0.01974 0.02182 0.02243 0.02273 0.02283 0.02629 0.03310 0.04328 0.04471 0.05394 0.05570 0.06300 0.06422 0.06462 0.06536 0.07029 0.07140 0.07229 0.07316 0.07482 0.10016 0.10999 0.11373 0.11484 0.14045 0.14316 0.14601 0.15473 0.15741 0.15973 0.15989 0.16097 0.16121 0.16322 0.16516 0.18802 0.19605 0.21422 0.21751 0.22214 0.22995 0.23880 0.24277 0.24734 0.24894 0.25034 0.25117 0.25397 0.26001 0.26261 0.27292 0.27936 0.30156 0.30451 0.31406 0.32008 0.32329 0.32592 0.33464 0.33702 0.33933 0.34054 0.34112 0.34136 0.34192 0.34241 0.34315 0.34356 0.34577 0.34825 0.35681 0.35948 0.36479 0.38815 0.41093 0.43210 0.45076 0.45273 0.46088 0.48713 0.49146 0.50887 0.51191 0.51764 0.53257 0.72670 0.80857 0.86882 0.93698 0.94238 0.96124</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.52352000D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190258 0.00000277 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000136 0.00000055 0.00000055</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.70395 2.75743 2.69705 2.75545 2.38147 2.38628 2.64452 1.88086 2.65015 1.88066 2.35515 2.34957 2.65316 2.64737 1.92851 2.89729 2.88800 2.09314 2.08945 2.61502 2.76037 2.61410 2.76299 2.86245 2.85883 2.08573 2.09048 2.08071 2.08951 2.08458 2.08268 2.87879 2.08300 2.09286 2.88415 2.08070 2.08919 2.01941 2.00761 1.91491 1.91166 2.18558 2.04771 2.04966 1.97385 1.91672 1.91105 1.92035 1.91950 1.81579 2.12893 1.98134 2.17071 2.12489 2.07284 2.08469 2.06687 1.98505 2.23121 2.07549 2.00398 2.20371 1.93635 1.93029 1.94192 1.89413 1.85733 1.90167 1.93898 1.93766 1.93631 1.90128 1.90575 1.84098 2.11181 1.99600 2.17463 2.10869 1.92253 2.25189 1.90973 1.89107 1.92612 1.91619 1.91513 1.90543 1.93844 1.85786 1.94192 1.91640 1.89030 1.91902 2.15065 1.90833 2.22420 2.15377 1.89998 2.22943 0.20876 -2.97234 1.88494 -2.30943 -0.22407 0.08130 -3.07236 1.45312 -2.74463 -0.65409 -0.01965 3.11763 -0.01197 3.12680 0.04680 -3.10549 -3.11913 0.01177 -0.06421 3.08099 3.10174 -0.03625 -0.15013 3.05986 2.00236 -1.07083 -2.29730 0.91269 0.13242 -3.05121 -2.01807 1.08149 2.27491 -0.90872 0.06907 -3.06012 3.13467 0.00548 -2.91175 0.18870 0.30014 -2.88260 -0.03527 3.10226 -3.13455 0.00299 0.00390 3.13216 3.10444 -0.05048 1.84521 -0.25762 -2.37370 -1.30829 2.87206 0.75598 0.06284 -2.05579 2.18622 -3.07484 1.08972 -0.95146 2.98585 -0.16028 0.91255 -2.23358 -1.18166 1.95539 3.01609 -0.12848 0.96600 -2.17857 -1.12969 2.00892</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">-0.00004 0.00001 0.00004 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00009 0.00012 0.00000 0.00002 -0.00002 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00009 0.00007 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00000 0.00006 -0.00003 -0.00002 0.00006 -0.00006 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00005 0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00006 -0.00008 0.00015 -0.00019 0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00003 0.00010 -0.00005 0.00004 -0.00003 -0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00006 -0.00006 -0.00001 0.00001 0.00000 0.00010 -0.00003 0.00057 0.00066 0.00066 0.00009 0.00017 0.00021 0.00023 0.00022 -0.00018 -0.00019 -0.00001 -0.00005 -0.00087 -0.00079 -0.00008 0.00000 0.00078 0.00084 -0.00001 0.00005 0.00115 0.00088 0.00112 0.00085 0.00109 0.00083 -0.00123 -0.00102 -0.00119 -0.00097 -0.00120 -0.00098 -0.00019 -0.00028 0.00011 0.00001 0.00058 0.00043 0.00030 0.00016 0.00036 0.00030 0.00015 0.00008 0.00070 0.00079 0.00091 0.00100 -0.00072 -0.00064 -0.00062 -0.00063 -0.00055 -0.00053 -0.00310 -0.00333 -0.00340 -0.00304 -0.00327 -0.00333 -0.00087 -0.00089 -0.00100 -0.00102 -0.00097 -0.00099 -0.00034 -0.00037 -0.00040 -0.00043 -0.00035 -0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00009 0.00004 0.00008 0.00001 0.00000 -0.00005 0.00003 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00006 -0.00004 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00006 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00007 0.00001 0.00002 0.00003 -0.00004 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00003 0.00002 -0.00009 0.00006 -0.00003 0.00003 0.00002 -0.00001 0.00006 -0.00007 -0.00007 -0.00008 0.00001 -0.00006 0.00020 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00008 -0.00006 0.00016 -0.00020 0.00011 0.00006 -0.00006 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00146 0.00165 0.00155 0.00019 0.00007 -0.00021 -0.00021 -0.00017 -0.00031 -0.00054 -0.00003 -0.00001 -0.00014 -0.00027 0.00033 0.00020 0.00011 0.00043 -0.00036 -0.00004 0.00047 0.00048 0.00050 0.00052 0.00053 0.00055 -0.00050 -0.00054 -0.00056 -0.00060 -0.00052 -0.00056 -0.00018 -0.00003 -0.00020 -0.00004 0.00033 0.00037 0.00034 0.00038 0.00023 -0.00012 0.00027 -0.00008 -0.00027 -0.00041 -0.00031 -0.00045 -0.00097 -0.00095 -0.00090 -0.00111 -0.00109 -0.00105 0.00109 0.00127 0.00131 0.00144 0.00162 0.00165 -0.00207 -0.00230 -0.00229 -0.00252 -0.00232 -0.00255 0.00036 0.00039 0.00039 0.00041 0.00036 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">-0.00007 0.00002 0.00014 -0.00002 0.00000 -0.00005 -0.00006 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00005 0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00006 0.00005 -0.00007 -0.00002 0.00007 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00008 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00008 0.00000 -0.00006 0.00002 -0.00006 0.00005 0.00000 0.00001 -0.00001 0.00004 -0.00008 0.00004 -0.00003 -0.00002 0.00006 -0.00005 0.00012 -0.00008 -0.00007 -0.00002 -0.00007 0.00009 0.00001 0.00006 0.00001 -0.00002 0.00000 -0.00007 -0.00007 0.00014 -0.00009 0.00025 -0.00025 0.00015 0.00003 -0.00009 0.00000 0.00002 0.00001 0.00002 -0.00006 0.00001 -0.00002 0.00008 -0.00006 -0.00001 0.00001 0.00000 0.00006 -0.00005 0.00203 0.00231 0.00221 0.00028 0.00024 -0.00001 0.00003 0.00006 -0.00049 -0.00073 -0.00005 -0.00006 -0.00100 -0.00106 0.00026 0.00020 0.00090 0.00127 -0.00037 0.00001 0.00162 0.00137 0.00162 0.00137 0.00162 0.00137 -0.00173 -0.00156 -0.00175 -0.00157 -0.00172 -0.00154 -0.00037 -0.00031 -0.00009 -0.00003 0.00090 0.00080 0.00064 0.00054 0.00060 0.00017 0.00042 0.00000 0.00043 0.00038 0.00060 0.00055 -0.00168 -0.00159 -0.00152 -0.00174 -0.00165 -0.00158 -0.00201 -0.00206 -0.00209 -0.00160 -0.00165 -0.00168 -0.00294 -0.00319 -0.00328 -0.00354 -0.00329 -0.00354 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.70388 2.75744 2.69719 2.75542 2.38147 2.38622 2.64446 1.88086 2.65019 1.88066 2.35519 2.34956 2.65316 2.64736 1.92852 2.89731 2.88804 2.09309 2.08949 2.61499 2.76039 2.61410 2.76302 2.86243 2.85885 2.08575 2.09050 2.08067 2.08952 2.08452 2.08274 2.87871 2.08297 2.09293 2.88414 2.08070 2.08919 2.01942 2.00761 1.91493 1.91163 2.18562 2.04770 2.04965 1.97393 1.91671 1.91105 1.92031 1.91946 1.81580 2.12901 1.98134 2.17065 2.12491 2.07278 2.08474 2.06687 1.98506 2.23119 2.07553 2.00389 2.20375 1.93631 1.93028 1.94199 1.89408 1.85745 1.90159 1.93891 1.93765 1.93624 1.90136 1.90576 1.84104 2.11182 1.99598 2.17463 2.10862 1.92246 2.25202 1.90963 1.89133 1.92587 1.91635 1.91516 1.90535 1.93843 1.85788 1.94194 1.91642 1.89024 1.91902 2.15063 1.90841 2.22414 2.15376 1.89999 2.22943 0.20882 -2.97239 1.88696 -2.30713 -0.22186 0.08157 -3.07212 1.45311 -2.74461 -0.65403 -0.02014 3.11690 -0.01201 3.12675 0.04580 -3.10655 -3.11887 0.01197 -0.06332 3.08226 3.10137 -0.03624 -0.14851 3.06123 2.00398 -1.06947 -2.29568 0.91406 0.13069 -3.05277 -2.01981 1.07992 2.27320 -0.91026 0.06870 -3.06043 3.13458 0.00545 -2.91084 0.18950 0.30078 -2.88206 -0.03468 3.10243 -3.13412 0.00299 0.00433 3.13255 3.10504 -0.04993 1.84353 -0.25920 -2.37522 -1.31003 2.87042 0.75440 0.06083 -2.05785 2.18413 -3.07644 1.08806 -0.95314 2.98291 -0.16347 0.90927 -2.23712 -1.18495 1.95185 3.01612 -0.12847 0.96599 -2.17859 -1.12969 2.00891</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">0.000121 0.000020 0.007776 0.001902</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">-1.442402e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">17 19 18 20 17 18 21 36 22 37 21 22 13 14 25 11 12 23 24 13 17 14 18 15 16 26 27 28 29 30 31 21 32 33 22 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4309 1.4592 1.4272 1.4581 1.2602 1.2628 1.3994 0.9953 1.4024 0.9952 1.2463 1.2433 1.404 1.4009 1.0205 1.5332 1.5283 1.1076 1.1057 1.3838 1.4607 1.3833 1.4621 1.5147 1.5128 1.1037 1.1062 1.1011 1.1057 1.1031 1.1021 1.5234 1.1023 1.1075 1.5262 1.1011 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">17 18 21 22 13 13 14 11 11 11 12 12 23 10 10 13 10 10 14 9 9 11 9 9 12 13 13 13 26 26 27 14 14 14 29 29 30 1 1 3 2 2 4 1 1 1 21 21 32 2 2 2 22 22 34 5 5 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">19 20 36 37 14 25 25 12 23 24 23 24 24 13 17 17 14 18 18 11 15 15 12 16 16 26 27 28 27 28 28 29 30 31 30 31 31 3 11 11 4 12 12 21 32 33 32 33 33 22 34 35 34 35 35 7 19 19 8 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.7038 115.0276 109.7165 109.5301 125.2243 117.325 117.4368 113.0935 109.8202 109.4952 110.0279 109.9792 104.0373 121.9788 113.5224 124.3725 121.7474 118.7652 119.444 118.4228 113.7352 127.8387 118.9167 114.8194 126.2635 110.9446 110.5977 111.2641 108.5254 106.4173 108.9575 111.0953 111.0198 110.9422 108.9351 109.1912 105.4805 120.9978 114.3624 124.5974 120.819 110.1531 129.0235 109.4192 108.3505 110.3587 109.7898 109.7289 109.1733 111.0642 106.4475 111.264 109.8018 108.306 109.9515 123.2231 109.339 127.4374 123.4019 108.8609 127.737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">19 19 17 17 17 20 20 18 18 18 36 36 37 37 14 14 25 25 13 13 25 25 12 12 23 23 24 24 11 11 23 23 24 24 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 9 9 9 11 11 11 9 9 9 12 12 12 1 1 32 32 33 33 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 2 2 2 2 2 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">17 17 19 19 19 18 18 20 20 20 21 21 22 22 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">3 11 21 32 33 4 12 22 34 35 7 19 8 20 11 15 11 15 12 16 12 16 13 17 13 17 13 17 14 18 14 18 14 18 9 15 9 15 1 3 1 3 9 16 9 16 2 4 2 4 26 27 28 26 27 28 29 30 31 29 30 31 5 7 5 7 5 7 6 8 6 8 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">11.9612 -170.3026 107.999 -132.3208 -12.838 4.658 -176.0331 83.2577 -157.2559 -37.4765 -1.1261 178.6271 -0.6856 179.1527 2.6815 -177.9315 -178.7127 0.6743 -3.679 176.5275 177.7166 -2.0768 -8.6018 175.3171 114.7268 -61.3543 -131.6258 52.293 7.5873 -174.8215 -115.6266 61.9646 130.3428 -52.0659 3.9576 -175.3319 179.6034 0.3139 -166.8307 10.8118 17.1968 -165.1606 -2.021 177.7465 -179.5962 0.1712 0.2237 179.4598 177.8716 -2.8924 105.723 -14.7603 -136.003 -74.9596 164.5571 43.3144 3.6003 -117.7881 125.2613 -176.1755 62.4361 -54.5145 171.0767 -9.1834 52.2854 -127.9746 -67.7043 112.0356 172.8093 -7.3615 55.3477 -124.8231 -64.7266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.1629"
                                 y3="-0.4112"
                                 z3="-0.1256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.1555"
                                 y3="-0.4027"
                                 z3="0.1546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.2737"
                                 y3="-0.6394"
                                 z3="-2.2509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.3570"
                                 y3="-0.4273"
                                 z3="2.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.3321"
                                 y3="-2.0416"
                                 z3="0.3191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.3046"
                                 y3="-2.0774"
                                 z3="-0.2676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.0856"
                                 y3="-0.8024"
                                 z3="1.7677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.9971"
                                 y3="-0.9760"
                                 z3="-1.7727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.0076"
                                 y3="2.5788"
                                 z3="-0.0824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0022"
                                 y3="-0.2376"
                                 z3="0.0557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1310"
                                 y3="0.5617"
                                 z3="-0.5571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1428"
                                 y3="0.6130"
                                 z3="0.5778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.0923"
                                 y3="1.9119"
                                 z3="-0.6012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.1058"
                                 y3="1.9614"
                                 z3="0.4967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.1615"
                                 y3="2.8080"
                                 z3="-1.1647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1654"
                                 y3="2.9037"
                                 z3="0.9989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.2398"
                                 y3="-0.2331"
                                 z3="-1.1025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2743"
                                 y3="-0.1306"
                                 z3="1.1484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.3136"
                                 y3="-1.1727"
                                 z3="-0.5061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.3219"
                                 y3="-1.1286"
                                 z3="0.5564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.2522"
                                 y3="-1.2949"
                                 z3="0.6619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.2106"
                                 y3="-1.3629"
                                 z3="-0.6336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.3937"
                                 y3="-0.9296"
                                 z3="-0.7007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.3957"
                                 y3="-0.8390"
                                 z3="0.8829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.0063"
                                 y3="3.5918"
                                 z3="-0.1253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.5375"
                                 y3="3.4838"
                                 z3="-0.3892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.7568"
                                 y3="3.4119"
                                 z3="-1.9839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.0158"
                                 y3="2.2490"
                                 z3="-1.5576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.5600"
                                 y3="3.5047"
                                 z3="0.1727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.7455"
                                 y3="3.5812"
                                 z3="1.7501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.0092"
                                 y3="2.3825"
                                 z3="1.4604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.9977"
                                 y3="-2.1769"
                                 z3="-0.8081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.8346"
                                 y3="-0.6589"
                                 z3="-1.3210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0199"
                                 y3="-2.0991"
                                 z3="0.9644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.8763"
                                 y3="-0.5422"
                                 z3="1.2967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.9622"
                                 y3="-2.1380"
                                 z3="1.0648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.9028"
                                 y3="-2.2455"
                                 z3="-1.0268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1409999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15NO8/c1-6-8(12(19)21-4-10(15)16)3-9(7(2)14-6)13(20)22-5-11(17)18/h14-15,17H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,19,20,13,14,11,12,21,22,17,18,9,5,7,6,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:37OOO1O1OOO1O1NCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s11;s9s12;s13;s14;s1s3s11;s2s4s12;s1;s2;s5s7s19;s6s8s20;s10;s10;s9;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.324616 0.000000 2.315092 5.942951 0.000000 6.040427 2.315009 6.515305 0.000000 3.591628 9.629517 5.004166 9.063095 0.000000 9.614049 3.591616 8.921242 5.004038 12.650363 0.000000 2.726609 8.406996 4.907392 7.473035 2.277679 11.640650 0.000000 8.343712 2.726655 7.294279 4.907343 11.569870 2.277710 10.687629 0.000000 4.358215 4.342210 4.501503 4.512588 7.855004 7.833690 6.387180 6.355220 0.000000 3.175038 3.159168 3.265206 3.277452 6.591445 6.573403 5.397745 5.370038 2.819789 0.000000 2.293762 4.450917 2.370098 4.632991 5.881865 7.895366 4.785846 6.433958 2.364412 1.516096 0.000000 4.481385 2.293841 4.608961 2.370149 7.936495 5.881933 6.497091 4.785959 2.364088 1.515611 2.541810 0.000000 3.148075 4.896163 3.259808 5.093744 6.628169 8.410703 5.378248 6.840553 1.386971 2.499960 1.351474 2.841277 0.000000 4.923240 3.147582 5.072917 3.259272 8.448545 6.627487 6.898367 5.377798 1.386572 2.499603 2.841290 1.351343 2.457535 0.000000 3.527858 6.349774 3.616212 6.563442 6.566139 9.815639 5.494026 8.119968 2.434933 3.930223 2.544990 4.332751 1.504565 3.761945 0.000000 6.375252 3.553227 6.543727 3.591265 9.855233 6.599118 8.179440 5.545481 2.435338 3.928973 4.332707 2.543687 3.762525 1.504289 4.838635 0.000000 1.355790 5.542412 1.218627 5.738684 4.694522 8.780961 4.081756 7.305737 3.741416 2.523492 1.469219 3.870565 2.483764 4.308864 3.042744 5.801826 0.000000 5.591508 1.355799 5.700739 1.218569 8.854930 4.694508 7.416399 4.081809 3.740808 2.523466 3.870927 1.469292 4.308933 2.483258 5.801907 3.039932 5.045211 0.000000 1.431354 7.537697 2.736773 7.285688 2.347400 10.659340 2.429665 9.398516 5.738122 4.451535 3.624871 5.842591 4.461006 6.340196 4.572883 7.801250 2.353548 6.871955 0.000000 7.549968 1.431385 7.184858 2.736621 10.695681 2.347402 9.490770 2.429792 5.724165 4.438963 5.816452 3.624956 6.316505 4.460377 7.777755 4.594099 6.827135 2.353536 8.700731 0.000000 2.401303 8.470112 4.217291 7.837509 1.356929 11.620495 1.221927 10.539313 6.574575 5.393893 4.681582 6.674068 5.402199 7.145274 5.451851 8.530100 3.648983 7.631545 1.503372 9.576125 0.000000 8.442707 2.401391 7.691155 4.217333 11.601819 1.356946 10.587357 1.221811 6.550727 5.372975 6.627656 4.681738 7.102951 5.401660 8.486833 5.490189 7.550151 3.649102 9.526952 1.503590 10.542918 0.000000 3.639901 2.938826 3.098767 3.643658 6.892962 6.036867 6.010982 4.726799 3.583328 1.097396 2.137594 2.139002 3.208149 3.209164 4.551263 4.552115 2.753521 2.755763 4.717588 4.129244 5.819477 4.836815 0.000000 2.976152 3.651274 3.658883 3.135831 6.083170 6.910232 4.772774 6.012759 3.574327 1.097391 2.139212 2.137375 3.202383 3.200921 4.539970 4.536573 2.776623 2.775107 4.170206 4.737744 4.882856 5.831367 1.771765 0.000000 5.105667 5.094294 5.255438 5.262575 8.491643 8.475179 6.987123 6.963247 1.013909 3.833677 3.265181 3.264848 2.062878 2.062520 2.528646 2.529628 4.541998 4.541189 6.442593 6.432052 7.221589 7.203621 4.574300 4.561804 0.000000 3.953686 6.914539 4.531699 6.828818 6.740232 10.446266 5.432913 8.864202 2.718581 4.527342 3.247322 4.766675 2.145790 4.046746 1.095209 4.937672 3.796415 6.211402 4.985097 8.319841 5.595568 9.142390 5.307265 4.989203 2.559732 0.000000 4.477331 6.576857 4.092860 7.088732 7.481834 9.902741 6.551010 8.056888 2.724494 4.535736 3.248234 4.775335 2.145558 4.056083 1.095247 4.953687 3.781029 6.213725 5.453410 8.001241 6.432110 8.553753 5.011973 5.304836 2.568128 1.777000 0.000000 3.024719 6.931673 3.061737 7.150020 5.738388 10.356239 4.965152 8.640223 3.380226 4.230158 2.720377 4.952816 2.174440 4.614157 1.093929 5.814564 2.640097 6.400788 3.807620 8.349792 4.742035 9.031791 4.739458 4.728288 3.603843 1.765973 1.766111 0.000000 6.940810 3.952559 6.812640 4.488270 10.481046 6.736151 8.919099 5.459003 2.727107 4.534406 4.776750 3.245688 4.058969 2.145099 4.956470 1.095224 6.215735 3.774788 8.341775 4.971819 9.181827 5.600833 5.011856 5.301724 2.572503 5.128418 4.826417 5.971622 0.000000 6.599235 4.517209 7.069331 4.095764 9.945414 7.541635 8.116661 6.614461 2.717197 4.526955 4.766005 3.247729 4.045773 2.145689 4.935438 1.095273 6.210381 3.797253 8.025129 5.499543 8.598159 6.490999 5.308587 4.987478 2.557744 4.788547 5.122258 5.948581 1.776922 0.000000 6.958087 3.079587 7.128440 3.011981 10.398803 5.808300 8.704241 5.067959 3.380587 4.228493 4.952462 2.719111 4.614538 2.174621 5.814494 1.093906 6.400142 2.636872 8.374364 3.855933 9.078084 4.822761 4.741434 4.722808 3.604755 5.949770 5.969726 6.739939 1.766150 1.765714 0.000000 2.068911 7.432553 2.723555 7.298950 2.595825 10.316948 3.115690 9.125735 6.259852 4.528381 3.972518 6.010740 5.020203 6.698787 5.324286 8.189111 2.637279 6.881368 1.095178 8.495678 2.124287 9.245855 4.566365 4.198078 7.055220 5.860988 6.135049 4.595048 8.731894 8.525518 8.662036 0.000000 2.070004 8.129252 2.724574 8.067439 2.616160 11.278456 3.102203 9.847178 5.955143 5.046527 3.973671 6.399413 4.596948 6.742281 4.380558 8.189875 2.638567 7.544103 1.095214 9.358779 2.123859 10.093274 5.271923 4.959178 6.552287 4.827720 5.146232 3.438007 8.616659 8.408794 8.860671 1.807704 0.000000 7.458534 2.068994 7.216528 2.723586 10.372253 2.595794 9.232381 3.115765 6.251167 4.520269 5.993879 3.972738 6.683847 5.019799 8.174497 5.335576 6.851122 2.637417 8.512803 1.095234 9.311825 2.124467 4.158078 4.592605 7.048601 8.717827 8.510808 8.646822 5.844713 6.168957 4.620852 8.211560 9.257397 0.000000 8.165099 2.070025 7.982319 2.724411 11.350424 2.616088 9.976422 3.102256 5.945317 5.038821 6.383010 3.973704 6.726724 4.596160 8.173919 4.394530 7.516022 2.638524 9.386260 1.095111 10.176249 2.123997 4.922742 5.296537 6.544382 8.603218 8.390188 8.844381 4.796459 5.197106 3.473720 9.265544 10.058208 1.807701 0.000000 4.339766 10.305706 5.934787 9.558668 0.981013 13.333677 2.408220 12.346113 8.493667 7.289216 6.627355 8.572992 7.323454 9.067549 7.244329 10.427663 5.534157 9.452490 3.227168 11.340559 1.948652 12.315129 7.660711 6.696224 9.099832 7.300460 8.197082 6.457308 11.104422 10.440447 10.955375 3.506783 3.522281 10.982628 11.947821 0.000000 10.271082 4.339801 9.396070 5.934712 13.304721 0.981063 12.394091 2.408254 8.468149 7.267857 8.523082 6.627470 9.021460 7.322859 10.378748 7.284276 9.361764 5.534195 11.279612 3.227233 12.308508 1.948623 6.648783 7.674197 9.080115 11.061224 10.388017 10.902335 7.305033 8.261922 6.539470 10.902910 11.847802 3.506768 3.522298 14.022288 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4533177 0.1104182 0.1025698</array>
                  </module>
               </module>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="250">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="250">1.13237 0.85921 0.95648 0.87381 1.04087 1.20701 1.19778 0.18500 0.38969 0.35408 1.13237 0.85921 0.95650 0.87309 1.04457 1.20632 1.19503 0.19140 0.38696 0.35029 1.13249 0.85917 0.97696 0.84337 1.24616 1.08140 1.06895 0.41705 0.35367 0.21489 1.13249 0.85917 0.97674 0.84374 1.24443 1.08001 1.07226 0.41513 0.36519 0.20692 1.13228 0.85947 0.95044 0.86752 1.06441 1.21715 1.19950 0.26110 0.44108 0.40567 1.13228 0.85947 0.95044 0.86757 1.06959 1.21449 1.19694 0.26714 0.43929 0.40145 1.13252 0.85916 0.98005 0.83730 1.24038 1.06319 1.08488 0.42285 0.35051 0.21776 1.13252 0.85916 0.98007 0.83725 1.23404 1.06669 1.08774 0.41974 0.36233 0.20865 1.15900 0.83127 0.81556 0.73307 1.02427 0.98207 1.16109 0.12793 0.17515 0.38907 1.17419 0.81411 0.72436 0.67681 0.86737 0.90869 0.92904 0.08858 0.17980 0.20498 1.17412 0.81398 0.73658 0.39871 0.87820 0.90334 0.88308 -0.01315 -0.06938 0.15803 1.17412 0.81398 0.73657 0.39819 0.87762 0.90393 0.88333 -0.02056 -0.07132 0.16727 1.17433 0.81397 0.75820 0.30521 0.83204 0.92907 0.82170 -0.00534 0.02293 0.15117 1.17433 0.81398 0.75824 0.30449 0.83178 0.93260 0.81874 -0.00240 0.01886 0.15231 1.17414 0.81426 0.72396 0.71693 0.91011 0.91822 0.92888 0.19621 0.23308 0.19652 1.17414 0.81426 0.72391 0.71691 0.91108 0.91546 0.93093 0.19748 0.22837 0.20032 1.17448 0.81369 0.80237 0.27543 0.85231 0.80521 0.84614 0.11028 0.19153 0.08647 1.17448 0.81368 0.80248 0.27600 0.85584 0.79464 0.85314 0.11114 0.19505 0.08196 1.17424 0.81419 0.74986 0.59909 0.79901 0.92630 0.93254 0.05300 0.14636 0.11236 1.17424 0.81419 0.74988 0.59924 0.79717 0.93181 0.92862 0.05385 0.14936 0.10841 1.17456 0.81399 0.80913 0.19430 0.81980 0.75651 0.89776 0.12322 0.14260 0.11817 1.17455 0.81399 0.80905 0.19468 0.81463 0.75377 0.90571 0.12202 0.14720 0.11480 0.51712 0.23409 0.51712 0.23484 0.50279 0.19360 0.51164 0.24729 0.51172 0.24807 0.51349 0.23119 0.51176 0.24707 0.51159 0.24856 0.51339 0.23036 0.50890 0.22616 0.50955 0.23009 0.50889 0.22632 0.50960 0.22991 0.47507 0.13179 0.47506 0.13183</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0258 1.5066 -0.1208</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5117</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.9162 -101.5280 -149.6497</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1642 -0.5820 -1.8185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.1151 10.5033 -37.6184 -0.1642 -0.5820 -1.8185</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.2889 25.5458 -1.7224 -4.4684 -112.5479 -2.3824 3.6019 7.0554 -0.2475 -50.5394</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6831.9890 -1754.7965 -1161.4695 4.1639 542.7544 15.9789 -0.8930 47.8898 -6.2398 -1640.2075 -1940.5036 -475.3150 -8.8715 115.6879 -1.9496</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.389983"
                                 y3="-0.294899"
                                 z3="0.368883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.957337"
                                 y3="-1.050768"
                                 z3="0.435014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.843052"
                                 y3="-1.937956"
                                 z3="-0.263761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.875736"
                                 y3="1.065852"
                                 z3="0.828289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.37695"
                                 y3="-1.446189"
                                 z3="-1.389204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.206781"
                                 y3="-2.110713"
                                 z3="-0.899784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.920566"
                                 y3="0.298003"
                                 z3="-1.898644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.524033"
                                 y3="-0.867584"
                                 z3="-1.927106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.197947"
                                 y3="2.516953"
                                 z3="0.420442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.39219"
                                 y3="-0.278902"
                                 z3="0.197484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.034467"
                                 y3="0.282344"
                                 z3="0.214589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.45723"
                                 y3="0.782544"
                                 z3="0.470641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.286634"
                                 y3="1.641322"
                                 z3="0.281763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.141165"
                                 y3="2.126843"
                                 z3="0.551546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.627461"
                                 y3="2.342292"
                                 z3="0.209188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.115404"
                                 y3="3.263639"
                                 z3="0.768811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.065467"
                                 y3="-0.741197"
                                 z3="0.062518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.852244"
                                 y3="0.36333"
                                 z3="0.596996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.465292"
                                 y3="-1.217259"
                                 z3="0.019412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.318218"
                                 y3="-1.574078"
                                 z3="0.451251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.229106"
                                 y3="-0.673187"
                                 z3="-1.181123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.970262"
                                 y3="-1.449499"
                                 z3="-0.923044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.589674"
                                 y3="-0.773263"
                                 z3="-0.773844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.475788"
                                 y3="-1.096945"
                                 z3="0.936653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.401358"
                                 y3="3.516621"
                                 z3="0.44802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.18653"
                                 y3="2.223225"
                                 z3="1.153361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.491702"
                                 y3="3.422849"
                                 z3="0.014968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.260041"
                                 y3="1.913132"
                                 z3="-0.583278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.601897"
                                 y3="4.24187"
                                 z3="0.724125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.622088"
                                 y3="3.169561"
                                 z3="1.744143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.920063"
                                 y3="3.242143"
                                 z3="0.016013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.142751"
                                 y3="-1.304252"
                                 z3="0.884565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.052783"
                                 y3="-2.21644"
                                 z3="-0.221462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.240616"
                                 y3="-2.6358"
                                 z3="0.732428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.946457"
                                 y3="-1.034764"
                                 z3="1.183846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.868839"
                                 y3="-1.109146"
                                 z3="-2.186127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.64725"
                                 y3="-2.023883"
                                 z3="-1.787972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1409999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15NO8/c1-6-8(12(19)21-4-10(15)16)3-9(7(2)14-6)13(20)22-5-11(17)18/h14-15,17H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,19,20,13,14,11,12,21,22,17,18,9,5,7,6,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:37OOO1O1OOO1O1NCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s11;s9s12;s13;s14;s1s3s11;s2s4s12;s1;s2;s5s7s19;s6s8s20;s10;s10;s9;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.392510 0.000000 2.343688 4.931442 0.000000 7.406306 2.340556 6.551333 0.000000 3.652165 9.519088 4.697306 10.786342 0.000000 9.849090 3.669339 8.076767 4.302391 12.610765 0.000000 2.799267 8.326254 4.140465 9.241249 2.328688 11.428800 0.000000 8.260217 2.840370 6.667247 3.427924 10.929572 2.330751 9.516294 0.000000 4.254205 4.762842 4.797990 4.343608 7.560515 8.011169 5.710081 6.266033 0.000000 3.786089 2.689270 2.821616 3.787000 7.049922 6.194270 5.740379 4.683220 2.866143 0.000000 2.430118 4.214294 2.410884 5.010051 5.839700 7.707413 4.423546 6.066804 2.394915 1.533180 0.000000 4.966560 2.369097 4.339623 2.461167 8.354678 5.727760 6.820892 4.228166 2.397979 1.528264 2.554275 0.000000 2.860179 5.028133 3.663117 5.223018 6.183541 8.463160 4.445688 6.703548 1.403994 2.552021 1.383807 2.881313 0.000000 5.140963 3.661867 5.108117 2.946212 8.547228 6.761930 6.789158 5.153068 1.400926 2.544392 2.872123 1.383323 2.490526 0.000000 2.749858 6.538641 4.377157 6.656137 5.564720 9.955044 3.725641 8.124711 2.444928 3.998636 2.604044 4.380168 1.514742 3.790273 0.000000 6.567528 4.408444 6.617565 2.816483 9.947843 6.957531 8.087965 5.489669 2.455707 3.980638 4.372296 2.584169 3.800393 1.512829 4.863828 0.000000 1.430868 5.046102 1.260222 6.256974 4.603628 8.439886 3.616308 6.884482 3.772436 2.504399 1.460726 3.859760 2.516157 4.329814 3.137714 5.832430 0.000000 6.280979 1.427220 5.299304 1.262763 9.612355 4.428787 8.163888 3.268198 3.738038 2.573701 3.906318 1.462111 4.343149 2.457608 5.838994 2.997374 5.068484 0.000000 1.459167 7.436119 2.734179 8.685599 2.385591 10.748782 2.486410 9.204302 5.684663 4.950491 3.749328 6.267303 4.283012 6.549698 4.010492 7.996600 2.446968 7.508542 0.000000 7.814054 1.458120 6.213283 2.703179 10.853121 2.383263 9.715031 2.489594 6.093704 4.141928 5.670410 3.706656 6.463891 4.878580 7.977406 5.325105 6.449514 2.433901 8.801355 0.000000 2.434748 8.352983 3.729150 9.484732 1.399419 11.529316 1.246292 9.783558 6.168838 5.801292 4.522836 7.039501 4.800008 7.170960 4.218369 8.558193 3.399983 8.339322 1.523388 9.727674 0.000000 8.537908 2.460727 6.862543 3.254557 11.356784 1.402399 10.091285 1.243336 6.651923 4.856400 6.352186 4.389279 7.081912 5.443034 8.566506 5.764222 7.139644 3.175354 9.485349 1.526228 10.232125 0.000000 4.168012 2.672859 2.744968 4.092356 7.026047 5.775511 5.724992 4.100987 3.587783 1.107642 2.174659 2.173001 3.234974 3.235957 4.585084 4.583036 2.783937 2.879283 5.136056 4.005522 5.833875 4.434987 0.000000 3.988712 2.532166 2.743230 4.031015 7.245108 6.102828 6.253433 4.964072 3.712230 1.105692 2.169029 2.170916 3.321614 3.314188 4.689105 4.661674 2.710838 2.809860 5.026935 3.902248 6.100030 4.876789 1.744575 0.000000 4.844154 5.669395 5.686609 4.944128 7.982015 8.783561 6.024083 7.008705 1.020525 3.885676 3.303916 3.306060 2.080408 2.078840 2.528166 2.549705 4.587688 4.533361 6.253710 6.941874 6.596647 7.442880 4.569266 4.721560 0.000000 2.645326 6.998725 4.596586 7.163852 5.487078 10.546692 4.003511 8.859749 3.091128 4.470076 3.046258 4.909804 2.169770 4.370402 1.103720 5.416719 3.351794 6.343149 3.841615 8.440006 4.243954 9.183334 5.191606 4.948036 3.150803 0.000000 3.841070 7.062699 5.407094 6.838216 6.385482 10.349912 4.396129 8.449853 2.499274 4.696074 3.467874 4.772097 2.167304 3.894261 1.106235 4.671087 4.186074 6.185238 5.042389 8.457815 5.069668 8.961058 5.265402 5.484892 2.136789 1.793829 0.000000 2.408090 6.962572 4.115923 7.323231 4.652921 10.291366 2.663864 8.374369 3.278486 4.330519 2.872149 4.964033 2.171753 4.550177 1.101062 5.705035 2.981530 6.415213 3.408110 8.406003 3.305100 8.897225 4.698227 5.032610 3.436106 1.765638 1.796521 0.000000 6.754801 5.471090 7.143798 3.907466 10.024080 8.012325 8.060740 6.455574 2.511375 4.709366 4.784129 3.471616 3.911795 2.171497 4.664872 1.105722 6.222398 4.077083 8.192039 6.424805 8.628463 6.815478 5.331048 5.460425 2.148313 5.214231 4.234531 5.547140 0.000000 7.073813 4.431409 7.075018 2.614577 10.587998 6.908086 8.854794 5.778754 3.182873 4.388222 4.903668 2.945599 4.444342 2.168567 5.531567 1.103111 6.332066 3.040370 8.511748 5.201013 9.217654 5.827823 5.100669 4.843730 3.307811 5.914780 5.404170 6.449415 1.797519 0.000000 7.242366 4.313471 7.042653 2.511841 10.506643 6.347776 8.591236 4.820611 3.226679 4.338298 4.943496 2.897619 4.508830 2.166834 5.623351 1.102109 6.381589 2.937636 8.627268 5.033910 9.119864 5.205444 4.709360 5.064558 3.360626 6.294620 5.414782 6.349733 1.799567 1.755132 0.000000 2.087323 8.116513 3.550810 9.324895 2.591026 11.517211 3.219137 10.076849 6.266427 5.670891 4.454678 6.934393 4.889726 7.167351 4.481083 8.576704 3.234574 8.172116 1.102274 9.474730 2.161658 10.274317 5.991074 5.622604 6.775854 4.042542 5.489057 4.006335 8.733584 9.002589 9.296939 0.000000 2.116631 7.136633 2.227611 8.645046 2.712685 10.282506 3.144585 8.848186 6.138143 4.866965 3.942624 6.311351 4.773588 6.814597 4.795731 8.310140 2.491267 7.416500 1.107495 8.422518 2.164790 9.082717 4.892881 4.806500 6.830014 4.727701 5.856146 4.220511 8.635931 8.799233 8.858504 1.800948 0.000000 7.989870 2.060967 6.204063 3.720827 10.892621 2.608761 9.972813 3.206249 6.808013 4.544393 6.050639 4.415976 7.003382 5.685251 8.498568 6.270665 6.618533 3.307673 8.849491 1.101061 9.858456 2.163396 4.366609 4.072311 7.712398 8.885370 9.085488 8.870384 7.366496 6.111089 6.066904 9.478594 8.358602 0.000000 8.408793 2.125465 7.000625 2.384419 11.619354 2.662254 10.422867 3.143949 6.297807 4.720760 6.200459 3.998246 6.842997 4.987566 8.349772 5.163660 7.107083 2.585496 9.485264 1.105549 10.453033 2.147454 4.783565 4.477929 7.060854 8.761330 8.750017 8.897158 6.264208 4.836628 4.874632 10.097243 9.184637 1.807016 0.000000 4.392438 10.169932 5.444350 11.369398 0.995309 13.176860 2.420430 11.398375 8.027676 7.687226 6.460617 8.942054 6.694518 9.062375 5.969861 10.419670 5.316406 10.218288 3.263913 11.503137 1.972008 11.911151 7.598472 7.980943 8.376441 5.984671 6.674064 4.972596 10.433423 11.127985 10.936441 3.527973 3.607795 11.587434 12.286719 0.000000 10.410930 4.416342 8.626461 4.906381 13.043102 0.995204 11.799058 2.421660 8.506057 6.790638 8.266663 6.317726 8.981316 7.281404 10.443773 7.418400 8.998946 5.078280 11.287421 3.262029 11.968311 1.972385 6.267913 6.809533 9.240114 11.108222 10.790641 10.728736 8.427686 7.459867 6.699053 12.110510 10.815809 3.538184 3.564093 13.552856 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5046210 0.1136875 0.0985903</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= 240 240 240 240 240 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 10678 LenP2D= 33603.</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= 250 RedAO= T EigKep= 8.23D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 238 238 238 238 239 MxSgAt= 37 MxSgA2= 37.</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">-1158.95513001809</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.73317644653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.221953571555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.31636129582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.583184849286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.33854929152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022187995704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.47503791022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136488618699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.49891266479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023874754564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50068066068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001767995891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50087469102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194030345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50088296641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008275392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50129759258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000414626167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50129789237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50129722259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000669774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50129989528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002672688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50129998242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50129998549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50129998599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.50129998609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</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">-1159.50129999</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">1.156029695858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.266663317365e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.177017797018e+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">IVT=      209124 IEndB=      209124 NGot=   402653184 MDV=   402523451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523451 LenY=   402460510</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">Fock matrices will be formed incrementally for  20 cycles.</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">1.01681982e-02 5.92741738e-01 -4.75356197e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.014677586 -0.000554115 0.022411513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013510637 -0.002648488 -0.022852765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016671784 -0.027518627 -0.046935589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019095248 -0.022938714 0.049015600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016982490 -0.016997733 -0.020483650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017886768 -0.015075425 0.021207412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002778383 0.014498373 0.035180068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004279195 0.011147012 -0.036334685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000309978 0.024254794 -0.000654529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113318 -0.004353545 -0.000458791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014904919 0.003815780 0.007689110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014272263 0.002850454 -0.009040108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010862079 -0.002223202 -0.004339130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010145980 -0.001800770 0.006429700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000463068 -0.002941718 0.000112903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452521 -0.002719520 -0.001568827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034834061 0.035480194 0.022720951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036545041 0.033244720 -0.023446573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013200165 -0.010672758 -0.004799617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013258819 -0.010363886 0.005085496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016601542 0.005681659 -0.009376957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016282418 0.006611800 0.009688062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002620394 -0.009388648 -0.004476820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002721650 -0.008763977 0.005498578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072116 0.004727934 -0.000127487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002922578 0.005460302 0.004715093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001827787 0.005055311 -0.005715540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002359470 -0.003539797 -0.001276063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003153200 0.005315501 -0.005023537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002134052 0.005319843 0.005106710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002275117 -0.003487586 0.001701745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002447316 -0.005563068 -0.008166805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003374479 -0.003197323 -0.008944982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002829058 -0.004773065 0.008543504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003767842 -0.002281111 0.009058663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006396310 -0.000399465 0.009097007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005992306 -0.001261136 -0.009239662</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049015600</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014385443</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56551335311</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56554681486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033461749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56554647488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000339975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56554695010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56554701045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56554701731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56554701771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56554701784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56554701788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1159.56554702</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.154444876309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.274341297796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.182200200195e+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">IVT=      209124 IEndB=      209124 NGot=   402653184 MDV=   402523451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523451 LenY=   402460510</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">Fock matrices will be formed incrementally for  20 cycles.</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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="250">-18.826251 -18.817273 -18.804801 -18.801297 -18.784552 -18.775212 -18.754044 -18.749771 -14.060135 -10.054060 -10.044771 -10.022694 -10.019878 -9.977976 -9.976180 -9.975832 -9.971491 -9.921114 -9.919547 -9.908555 -9.906176 -9.903660 -1.033958 -1.025034 -1.001876 -0.998603 -0.954296 -0.945664 -0.926266 -0.921947 -0.907683 -0.757083 -0.749733 -0.706762 -0.697375 -0.671223 -0.656693 -0.604557 -0.599090 -0.592582 -0.565029 -0.545919 -0.505398 -0.495931 -0.472597 -0.471684 -0.464394 -0.453175 -0.441534 -0.426725 -0.425571 -0.420541 -0.416498 -0.408120 -0.407550 -0.398057 -0.394303 -0.386832 -0.380786 -0.372681 -0.370516 -0.364232 -0.362366 -0.357036 -0.353008 -0.346640 -0.339649 -0.330943 -0.327758 -0.324730 -0.301773 -0.298434 -0.292028 -0.283013 -0.260703 -0.258659 -0.248210 -0.241275 -0.238803 -0.229346 -0.222523 -0.180074 -0.093958 -0.064680 -0.054814 -0.047979 0.017860 0.024170 0.029753 0.035248 0.044560 0.060766 0.066948 0.088480 0.095734 0.098872 0.102956 0.109972 0.129697 0.132025 0.143024 0.144191 0.151274 0.152933 0.153455 0.157058 0.160052 0.163066 0.166106 0.176322 0.184870 0.196095 0.202797 0.206037 0.210184 0.223273 0.226020 0.231428 0.236982 0.246286 0.248723 0.256148 0.261509 0.266586 0.268465 0.281087 0.285942 0.296528 0.302450 0.304975 0.313506 0.315402 0.324018 0.334591 0.337738 0.341677 0.346944 0.354925 0.361079 0.369341 0.375764 0.381350 0.389363 0.401542 0.403166 0.409320 0.430924 0.438984 0.450389 0.458677 0.468604 0.472725 0.480814 0.484884 0.494315 0.502084 0.524947 0.533630 0.534769 0.551262 0.566173 0.576253 0.594273 0.600465 0.611266 0.628529 0.632645 0.645568 0.654783 0.662339 0.689363 0.705386 0.707429 0.720277 0.721473 0.738504 0.755099 0.770005 0.776948 0.785117 0.800175 0.811531 0.827014 0.830887 0.863197 0.865923 0.875657 0.878431 0.886979 0.892815 0.905802 0.921352 0.923316 0.938298 0.954986 0.960651 0.970294 1.019902 1.028581 1.034615 1.047846 1.059375 1.075978 1.088723 1.094593 1.112580 1.113897 1.132433 1.143209 1.165005 1.187401 1.203981 1.222746 1.235295 1.266010 1.302877 1.349268 1.355620 1.401025 1.493468 1.536967 1.559811 1.633316 1.665007 1.696929 1.724906 1.742086 1.775294 22.325462 22.351860 22.359614 22.414326 22.549761 22.552721 22.573191 22.601227 22.620507 22.642100 22.672905 22.728157 22.738358 31.473341 41.429805 41.439214 41.490539 41.512492 41.519634 41.533167 41.564162 41.571481</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.116244 29.116315 29.115900 29.115597 29.117211 29.117092 29.117085 29.117047 22.044576 15.957826 15.957842 15.955673 15.955942 15.956435 15.956198 15.956782 15.956889 15.953955 15.953762 15.955185 15.954818 15.956482 2.501395 2.495076 2.479478 2.485058 2.854056 2.858302 2.805035 2.789372 1.881367 1.616265 1.609692 1.699140 1.724335 1.457431 1.657645 1.485000 1.880233 1.726528 1.850779 1.805813 1.883874 1.683575 1.573755 1.527524 1.524233 1.413580 1.513405 1.723895 1.848066 1.698830 1.677135 1.765871 1.983429 1.964589 1.833354 1.350571 1.252839 1.341570 1.648782 1.589187 1.781252 1.924869 1.422019 1.961875 1.943782 1.516883 1.615258 1.324522 2.201009 2.169576 2.415347 2.412655 2.460691 2.448843 2.317416 1.642629 2.306967 2.425380 2.456080 1.610465 1.861524 2.299930 2.294325 2.168856 1.798875 1.792157 1.993223 1.398263 1.855932 2.052645 1.993674 1.361706 1.622567 1.275133 1.702716 1.662980 1.840772 1.823684 1.898631 1.835539 1.357202 2.221080 1.530362 1.513955 1.411782 1.314087 1.369332 1.194350 1.458578 1.859689 2.020268 2.089122 1.517026 1.430684 1.642562 1.570858 1.708296 1.436938 1.336560 1.401780 1.939756 1.525614 1.503316 1.842266 1.781160 1.616965 1.928082 1.986718 1.879873 1.922675 1.790227 1.665076 1.795524 2.054191 2.278454 2.062385 1.680987 1.828731 2.109226 1.894965 1.992758 1.970159 1.578967 1.509871 2.010553 1.995681 2.490441 2.300870 2.241954 2.930708 2.428092 2.600119 2.791842 1.848681 2.480573 2.135207 1.932833 2.927417 3.036895 2.678108 2.672795 2.723866 2.379747 2.493012 2.493823 2.308176 2.383745 2.435651 2.411947 2.407527 2.427465 2.643979 2.525724 2.613140 2.597686 2.725380 2.697297 2.711023 2.733192 2.751125 2.785730 2.827933 2.810167 2.846278 2.830278 2.937243 2.853303 2.857892 2.832426 2.930307 2.822911 2.844247 2.862049 2.970140 2.823187 2.633508 2.743057 2.878136 2.784878 2.688516 2.635200 2.923458 2.624890 2.777259 2.796182 2.866552 2.799476 2.824424 2.922829 3.046117 2.845008 2.931620 2.895625 3.145060 2.825041 2.924404 3.778431 3.228436 4.850324 4.734792 5.053255 5.161590 5.101261 5.103424 5.427921 5.393864 57.407345 57.405383 57.405766 57.409740 57.387946 57.385239 57.401571 57.406335 57.393737 57.390699 57.401943 57.394945 57.387693 80.072336 105.855394 105.854995 105.848162 105.843189 105.845337 105.846715 105.839875 105.840030</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.154444876309D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24721.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  3 03:15:20 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.196303 -0.195740 -0.194103 -0.196079 -0.398600 -0.398648 -0.188601 -0.188188 -0.398491 -0.567922 0.136482 0.136862 0.196712 0.197079 -0.812301 -0.812851 0.042088 0.041586 -0.306937 -0.306764 0.149955 0.149599 0.248797 0.248043 0.303611 0.241075 0.240201 0.255320 0.241178 0.239851 0.256244 0.264942 0.260361 0.264795 0.260497 0.393140 0.393112</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     </module>
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               </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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.291558 -0.272464 -0.263830 -0.273981 -0.410733 -0.416145 -0.226492 -0.212577 -0.453422 -0.494481 0.100921 0.134738 0.230783 0.218828 -0.772959 -0.756705 0.157468 0.126401 -0.359164 -0.363751 0.208142 0.213871 0.269235 0.255893 0.301924 0.258028 0.192519 0.304077 0.189954 0.267988 0.277903 0.265156 0.286862 0.269359 0.270253 0.385062 0.382896</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">8.89126494e-01 1.07264396e+00 5.05454358e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7671</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1159.565547</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.666E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.718E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.2071126,1.0963978,-9.3035104,5.9145044,0.6163502,3.1523622</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H15N1O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8891265 1.072644 0.5054544</array>
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                        id="a1"
                        x3="3.38998321"
                        y3="-0.29489903"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008760 0.000007381 0.000002580</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007352 -0.000033163 0.000015484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010644 -0.000024491 0.000000086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009598 0.000045019 0.000030223</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005928 -0.000006716 0.000001711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014552 -0.000027713 0.000012238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004244 0.000012596 -0.000004507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004058 0.000003610 0.000002791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002414 0.000005343 0.000001540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002035 0.000003806 0.000005893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007148 0.000007614 0.000004462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003393 0.000002594 -0.000009892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002955 0.000002610 -0.000002757</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000785 0.000000888 0.000001253</array>
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                        x3="-2.95733698"
                        y3="-1.05076774"
                        z3="0.43501391"/>
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                        x3="1.84305188"
                        y3="-1.93795587"
                        z3="-0.26376112"/>
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                        id="a4"
                        x3="-3.87573574"
                        y3="1.06585197"
                        z3="0.82828866"/>
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                        x3="6.37694974"
                        y3="-1.44618911"
                        z3="-1.38920415"/>
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                        x3="0.1979474"
                        y3="2.51695268"
                        z3="0.42044166"/>
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                        y3="1.64132219"
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                        x3="-0.58967375"
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                        y3="-2.21643959"
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                        id="a34"
                        x3="-4.24061586"
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                        id="a35"
                        x3="-4.94645657"
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                        id="a36"
                        x3="6.86883866"
                        y3="-1.10914614"
                        z3="-2.18612746"/>
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                        id="a37"
                        x3="-6.64724962"
                        y3="-2.02388293"
                        z3="-1.78797197"/>
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                  <bond atomRefs2="a1 a19" order="S"/>
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                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1409999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15NO8/c1-6-8(12(19)21-4-10(15)16)3-9(7(2)14-6)13(20)22-5-11(17)18/h14-15,17H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,19,20,13,14,11,12,21,22,17,18,9,5,7,6,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:37OOO1O1OOO1O1NCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s11;s9s12;s13;s14;s1s3s11;s2s4s12;s1;s2;s5s7s19;s6s8s20;s10;s10;s9;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s5;s6;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000128272</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H15NO8)]</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>
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                        x3="3.38998"
                        y3="-0.2949"
                        z3="0.36888"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.95734"
                        y3="-1.05077"
                        z3="0.43501"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.84305"
                        y3="-1.93796"
                        z3="-0.26376"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.87574"
                        y3="1.06585"
                        z3="0.82829"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.37695"
                        y3="-1.44619"
                        z3="-1.3892"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.20678"
                        y3="-2.11071"
                        z3="-0.89978"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.92057"
                        y3="0.2980"
                        z3="-1.89864"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.52403"
                        y3="-0.86758"
                        z3="-1.92711"/>
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                        id="a9"
                        x3="0.19795"
                        y3="2.51695"
                        z3="0.42044"/>
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                        id="a10"
                        x3="-0.39219"
                        y3="-0.2789"
                        z3="0.19748"/>
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                        id="a11"
                        x3="1.03447"
                        y3="0.28234"
                        z3="0.21459"/>
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                        id="a12"
                        x3="-1.45723"
                        y3="0.78254"
                        z3="0.47064"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.28663"
                        y3="1.64132"
                        z3="0.28176"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.14116"
                        y3="2.12684"
                        z3="0.55155"/>
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                        id="a15"
                        x3="2.62746"
                        y3="2.34229"
                        z3="0.20919"/>
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                        id="a16"
                        x3="-2.1154"
                        y3="3.26364"
                        z3="0.76881"/>
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                        id="a17"
                        x3="2.06547"
                        y3="-0.7412"
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                        id="a18"
                        x3="-2.85224"
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                        z3="0.5970"/>
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                        id="a19"
                        x3="4.46529"
                        y3="-1.21726"
                        z3="0.01941"/>
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                        id="a20"
                        x3="-4.31822"
                        y3="-1.57408"
                        z3="0.45125"/>
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                        id="a21"
                        x3="5.22911"
                        y3="-0.67319"
                        z3="-1.18112"/>
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                        id="a22"
                        x3="-4.97026"
                        y3="-1.4495"
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                        id="a23"
                        x3="-0.58967"
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                        z3="-0.77384"/>
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                        id="a24"
                        x3="-0.47579"
                        y3="-1.09695"
                        z3="0.93665"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.40136"
                        y3="3.51662"
                        z3="0.44802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.18653"
                        y3="2.22323"
                        z3="1.15336"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.4917"
                        y3="3.42285"
                        z3="0.01497"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.26004"
                        y3="1.91313"
                        z3="-0.58328"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.6019"
                        y3="4.24187"
                        z3="0.72413"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.62209"
                        y3="3.16956"
                        z3="1.74414"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.92006"
                        y3="3.24214"
                        z3="0.01601"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.14275"
                        y3="-1.30425"
                        z3="0.88457"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.05278"
                        y3="-2.21644"
                        z3="-0.22146"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.24062"
                        y3="-2.6358"
                        z3="0.73243"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.94646"
                        y3="-1.03476"
                        z3="1.18385"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.86884"
                        y3="-1.10915"
                        z3="-2.18613"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.64725"
                        y3="-2.02388"
                        z3="-1.78797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 N 1 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1409999999998</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/C13H15NO8/c1-6-8(12(19)21-4-10(15)16)3-9(7(2)14-6)13(20)22-5-11(17)18/h14-15,17H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,19,20,13,14,11,12,21,22,17,18,9,5,7,6,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:37OOO1O1OOO1O1NCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s11;s9s12;s13;s14;s1s3s11;s2s4s12;s1;s2;s5s7s19;s6s8s20;s10;s10;s9;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s5;s6;/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-10285.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=000128272-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">000128272</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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="37">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000159 0.000035 0.069839 0.023002</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">-3.623788e-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">1778.1306615020</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="3.389983"
                                 y3="-0.294899"
                                 z3="0.368883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.957337"
                                 y3="-1.050768"
                                 z3="0.435014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.843052"
                                 y3="-1.937956"
                                 z3="-0.263761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.875736"
                                 y3="1.065852"
                                 z3="0.828289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.37695"
                                 y3="-1.446189"
                                 z3="-1.389204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.206781"
                                 y3="-2.110713"
                                 z3="-0.899784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.920566"
                                 y3="0.298003"
                                 z3="-1.898644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.524033"
                                 y3="-0.867584"
                                 z3="-1.927106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.197947"
                                 y3="2.516953"
                                 z3="0.420442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.39219"
                                 y3="-0.278902"
                                 z3="0.197484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.034467"
                                 y3="0.282344"
                                 z3="0.214589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.45723"
                                 y3="0.782544"
                                 z3="0.470641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.286634"
                                 y3="1.641322"
                                 z3="0.281763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.141165"
                                 y3="2.126843"
                                 z3="0.551546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.627461"
                                 y3="2.342292"
                                 z3="0.209188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.115404"
                                 y3="3.263639"
                                 z3="0.768811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.065467"
                                 y3="-0.741197"
                                 z3="0.062518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.852244"
                                 y3="0.36333"
                                 z3="0.596996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.465292"
                                 y3="-1.217259"
                                 z3="0.019412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.318218"
                                 y3="-1.574078"
                                 z3="0.451251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.229106"
                                 y3="-0.673187"
                                 z3="-1.181123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.970262"
                                 y3="-1.449499"
                                 z3="-0.923044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.589674"
                                 y3="-0.773263"
                                 z3="-0.773844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.475788"
                                 y3="-1.096945"
                                 z3="0.936653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.401358"
                                 y3="3.516621"
                                 z3="0.44802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.18653"
                                 y3="2.223225"
                                 z3="1.153361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.491702"
                                 y3="3.422849"
                                 z3="0.014968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.260041"
                                 y3="1.913132"
                                 z3="-0.583278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.601897"
                                 y3="4.24187"
                                 z3="0.724125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.622088"
                                 y3="3.169561"
                                 z3="1.744143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.920063"
                                 y3="3.242143"
                                 z3="0.016013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.142751"
                                 y3="-1.304252"
                                 z3="0.884565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.052783"
                                 y3="-2.21644"
                                 z3="-0.221462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.240616"
                                 y3="-2.6358"
                                 z3="0.732428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.946457"
                                 y3="-1.034764"
                                 z3="1.183846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.868839"
                                 y3="-1.109146"
                                 z3="-2.186127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.64725"
                                 y3="-2.023883"
                                 z3="-1.787972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1409999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15NO8/c1-6-8(12(19)21-4-10(15)16)3-9(7(2)14-6)13(20)22-5-11(17)18/h14-15,17H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,19,20,13,14,11,12,21,22,17,18,9,5,7,6,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:37OOO1O1OOO1O1NCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s11;s9s12;s13;s14;s1s3s11;s2s4s12;s1;s2;s5s7s19;s6s8s20;s10;s10;s9;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.392510 0.000000 2.343687 4.931442 0.000000 7.406306 2.340556 6.551334 0.000000 3.652165 9.519088 4.697306 10.786343 0.000000 9.849090 3.669340 8.076768 4.302391 12.610766 0.000000 2.799267 8.326254 4.140465 9.241249 2.328688 11.428801 0.000000 8.260217 2.840370 6.667247 3.427924 10.929572 2.330751 9.516294 0.000000 4.254205 4.762842 4.797991 4.343608 7.560515 8.011169 5.710081 6.266033 0.000000 3.786088 2.689271 2.821615 3.787000 7.049922 6.194271 5.740379 4.683221 2.866143 0.000000 2.430118 4.214294 2.410884 5.010050 5.839701 7.707413 4.423547 6.066804 2.394915 1.533180 0.000000 4.966559 2.369098 4.339623 2.461168 8.354678 5.727760 6.820892 4.228167 2.397979 1.528265 2.554274 0.000000 2.860178 5.028133 3.663117 5.223018 6.183540 8.463161 4.445688 6.703549 1.403995 2.552021 1.383807 2.881313 0.000000 5.140963 3.661867 5.108118 2.946212 8.547229 6.761931 6.789158 5.153068 1.400926 2.544392 2.872123 1.383323 2.490526 0.000000 2.749858 6.538641 4.377157 6.656137 5.564720 9.955044 3.725641 8.124711 2.444928 3.998636 2.604044 4.380168 1.514742 3.790273 0.000000 6.567528 4.408444 6.617565 2.816483 9.947843 6.957531 8.087966 5.489669 2.455706 3.980638 4.372296 2.584169 3.800394 1.512829 4.863828 0.000000 1.430868 5.046102 1.260222 6.256974 4.603629 8.439887 3.616308 6.884482 3.772437 2.504398 1.460727 3.859760 2.516157 4.329814 3.137715 5.832430 0.000000 6.280979 1.427220 5.299304 1.262763 9.612355 4.428787 8.163888 3.268198 3.738038 2.573701 3.906317 1.462111 4.343149 2.457608 5.838994 2.997373 5.068484 0.000000 1.459167 7.436119 2.734179 8.685599 2.385591 10.748782 2.486409 9.204302 5.684663 4.950490 3.749328 6.267303 4.283011 6.549698 4.010491 7.996600 2.446968 7.508542 0.000000 7.814054 1.458120 6.213284 2.703179 10.853122 2.383263 9.715031 2.489593 6.093704 4.141929 5.670410 3.706656 6.463891 4.878580 7.977406 5.325105 6.449515 2.433900 8.801355 0.000000 2.434747 8.352982 3.729149 9.484732 1.399420 11.529317 1.246292 9.783558 6.168838 5.801292 4.522836 7.039500 4.800008 7.170960 4.218369 8.558193 3.399982 8.339322 1.523388 9.727674 0.000000 8.537908 2.460727 6.862543 3.254558 11.356784 1.402399 10.091285 1.243337 6.651923 4.856400 6.352185 4.389279 7.081912 5.443034 8.566506 5.764222 7.139643 3.175354 9.485349 1.526227 10.232125 0.000000 4.168012 2.672859 2.744968 4.092356 7.026048 5.775511 5.724992 4.100987 3.587783 1.107642 2.174659 2.173001 3.234974 3.235957 4.585084 4.583035 2.783937 2.879283 5.136056 4.005522 5.833875 4.434987 0.000000 3.988712 2.532165 2.743230 4.031015 7.245109 6.102828 6.253433 4.964072 3.712230 1.105692 2.169029 2.170916 3.321614 3.314188 4.689106 4.661674 2.710839 2.809860 5.026935 3.902248 6.100030 4.876788 1.744574 0.000000 4.844154 5.669395 5.686609 4.944128 7.982016 8.783562 6.024083 7.008706 1.020526 3.885676 3.303917 3.306061 2.080409 2.078840 2.528166 2.549705 4.587688 4.533361 6.253710 6.941875 6.596647 7.442880 4.569267 4.721561 0.000000 2.645326 6.998725 4.596585 7.163853 5.487077 10.546692 4.003510 8.859749 3.091128 4.470076 3.046258 4.909804 2.169769 4.370402 1.103720 5.416719 3.351793 6.343149 3.841615 8.440007 4.243953 9.183334 5.191606 4.948036 3.150803 0.000000 3.841069 7.062699 5.407094 6.838216 6.385482 10.349912 4.396129 8.449852 2.499274 4.696073 3.467875 4.772097 2.167304 3.894261 1.106235 4.671087 4.186074 6.185238 5.042388 8.457815 5.069667 8.961057 5.265402 5.484892 2.136789 1.793829 0.000000 2.408090 6.962572 4.115924 7.323231 4.652921 10.291366 2.663864 8.374369 3.278486 4.330519 2.872149 4.964033 2.171753 4.550177 1.101062 5.705035 2.981530 6.415213 3.408110 8.406003 3.305099 8.897225 4.698227 5.032611 3.436106 1.765638 1.796521 0.000000 6.754801 5.471089 7.143797 3.907465 10.024080 8.012325 8.060740 6.455573 2.511374 4.709365 4.784129 3.471616 3.911796 2.171496 4.664871 1.105722 6.222398 4.077083 8.192038 6.424804 8.628462 6.815477 5.331047 5.460424 2.148313 5.214231 4.234531 5.547140 0.000000 7.073812 4.431409 7.075018 2.614577 10.587998 6.908087 8.854794 5.778755 3.182873 4.388222 4.903667 2.945599 4.444342 2.168567 5.531566 1.103110 6.332066 3.040370 8.511747 5.201013 9.217654 5.827823 5.100669 4.843730 3.307811 5.914780 5.404170 6.449414 1.797519 0.000000 7.242366 4.313471 7.042653 2.511841 10.506643 6.347777 8.591236 4.820611 3.226678 4.338298 4.943496 2.897619 4.508830 2.166834 5.623351 1.102108 6.381588 2.937636 8.627268 5.033910 9.119863 5.205444 4.709360 5.064558 3.360626 6.294619 5.414781 6.349733 1.799566 1.755133 0.000000 2.087323 8.116513 3.550809 9.324895 2.591027 11.517211 3.219136 10.076849 6.266427 5.670890 4.454678 6.934393 4.889725 7.167351 4.481083 8.576703 3.234574 8.172115 1.102274 9.474730 2.161658 10.274316 5.991074 5.622603 6.775854 4.042542 5.489057 4.006335 8.733584 9.002589 9.296938 0.000000 2.116632 7.136633 2.227612 8.645047 2.712685 10.282507 3.144584 8.848187 6.138144 4.866966 3.942625 6.311351 4.773588 6.814598 4.795731 8.310141 2.491267 7.416501 1.107496 8.422519 2.164790 9.082717 4.892882 4.806501 6.830015 4.727701 5.856147 4.220511 8.635931 8.799234 8.858505 1.800948 0.000000 7.989870 2.060967 6.204063 3.720827 10.892622 2.608762 9.972813 3.206249 6.808013 4.544394 6.050638 4.415976 7.003382 5.685251 8.498568 6.270664 6.618533 3.307673 8.849491 1.101061 9.858456 2.163396 4.366609 4.072310 7.712399 8.885370 9.085487 8.870384 7.366495 6.111090 6.066904 9.478594 8.358603 0.000000 8.408793 2.125466 7.000625 2.384419 11.619355 2.662254 10.422867 3.143949 6.297807 4.720761 6.200458 3.998246 6.842997 4.987565 8.349772 5.163660 7.107084 2.585496 9.485264 1.105549 10.453033 2.147454 4.783565 4.477929 7.060855 8.761330 8.750017 8.897158 6.264207 4.836628 4.874632 10.097243 9.184638 1.807016 0.000000 4.392438 10.169932 5.444350 11.369398 0.995309 13.176861 2.420430 11.398376 8.027677 7.687226 6.460617 8.942054 6.694518 9.062375 5.969861 10.419670 5.316406 10.218288 3.263913 11.503137 1.972009 11.911152 7.598472 7.980943 8.376441 5.984670 6.674064 4.972596 10.433423 11.127985 10.936441 3.527973 3.607794 11.587434 12.286719 0.000000 10.410930 4.416342 8.626461 4.906381 13.043103 0.995204 11.799058 2.421660 8.506057 6.790638 8.266663 6.317727 8.981316 7.281404 10.443773 7.418400 8.998946 5.078280 11.287421 3.262029 11.968311 1.972386 6.267913 6.809533 9.240115 11.108222 10.790641 10.728737 8.427685 7.459868 6.699053 12.110510 10.815810 3.538184 3.564093 13.552857 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H15NO8</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="-3.404074"
                                 y3="-0.170543"
                                 z3="-0.776997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.952015"
                                 y3="-0.848544"
                                 z3="-0.709018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.859425"
                                 y3="-1.923074"
                                 z3="-0.588411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.846198"
                                 y3="1.290116"
                                 z3="-0.385338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.455917"
                                 y3="-1.814065"
                                 z3="0.373393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.147058"
                                 y3="-2.254623"
                                 z3="0.421779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.06494"
                                 y3="-0.304017"
                                 z3="1.472359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.386806"
                                 y3="-1.390546"
                                 z3="1.681654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.272452"
                                 y3="2.533393"
                                 z3="0.212919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.362503"
                                 y3="-0.194864"
                                 z3="-0.393892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.072492"
                                 y3="0.33993"
                                 z3="-0.320253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.418453"
                                 y3="0.902885"
                                 z3="-0.269357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.348691"
                                 y3="1.65358"
                                 z3="0.015841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.079493"
                                 y3="2.206538"
                                 z3="0.04557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.705644"
                                 y3="2.294306"
                                 z3="0.22222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.040264"
                                 y3="3.358648"
                                 z3="0.241044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.088801"
                                 y3="-0.684615"
                                 z3="-0.546409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.826556"
                                 y3="0.547056"
                                 z3="-0.437883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.4772"
                                 y3="-1.159211"
                                 z3="-0.787162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.322333"
                                 y3="-1.337253"
                                 z3="-0.806534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.314812"
                                 y3="-1.010567"
                                 z3="0.476571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.897684"
                                 y3="-1.636331"
                                 z3="0.575092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.518216"
                                 y3="-0.961696"
                                 z3="0.390069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.502125"
                                 y3="-0.747649"
                                 z3="-1.34125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.494672"
                                 y3="3.492986"
                                 z3="0.479889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.211153"
                                 y3="2.467526"
                                 z3="-0.74352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.602705"
                                 y3="3.264298"
                                 z3="0.744018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.370479"
                                 y3="1.641394"
                                 z3="0.808768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.505053"
                                 y3="4.274698"
                                 z3="0.552528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.599916"
                                 y3="3.568795"
                                 z3="-0.686038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.804035"
                                 y3="3.110894"
                                 z3="0.995971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.105768"
                                 y3="-0.979996"
                                 z3="-1.674739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.057572"
                                 y3="-2.182803"
                                 z3="-0.839303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.281691"
                                 y3="-2.262545"
                                 z3="-1.401948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.97738"
                                 y3="-0.597763"
                                 z3="-1.302828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.996321"
                                 y3="-1.738305"
                                 z3="1.205777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.5378"
                                 y3="-2.441835"
                                 z3="1.317716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 1 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">298.1409999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15NO8/c1-6-8(12(19)21-4-10(15)16)3-9(7(2)14-6)13(20)22-5-11(17)18/h14-15,17H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,19,20,13,14,11,12,21,22,17,18,9,5,7,6,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:37OOO1O1OOO1O1NCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s11;s9s12;s13;s14;s1s3s11;s2s4s12;s1;s2;s5s7s19;s6s8s20;s10;s10;s9;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5046210 0.1136875 0.0985903</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= 13203 NPrTT= 68403 LenC2= 10678 LenP2D= 33603.</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= 250 RedAO= T EigKep= 8.23D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37.</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">-1159.02657696051</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.15413992598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127562965471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.23987729088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085737364900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1158.42184233951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.818034951368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.51234237501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.090500035497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.54834301297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036000637961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56187710939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013534096423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56539245613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003515346734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56546724355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074787424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56547850377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011260216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56555393956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075435794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56555513786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001198293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56555445533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000682527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56555617572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001720388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56555632570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56555632873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56555632927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56555632932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56555632935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1159.56555633</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.154444776340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.274341006909e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.182200012738e+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">IVT=      209536 IEndB=      209536 NGot=   402653184 MDV=   402523039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523039 LenY=   402460098</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">Fock matrices will be formed incrementally for  20 cycles.</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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652560 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.26D+02 1.72D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.85D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.09D+00 6.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.03D-04 2.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.29D-07 2.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 9.24D-12 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.16D-15 3.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 550 with 114 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 190.86 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">264.371 3.115 190.895 -3.614 17.969 117.323</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">409.460 2.815 413.809 -12.263 65.817 216.176</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">PT3821.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jul  3 03:31:54 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.82625 -18.81727 -18.80479 -18.80129 -18.78455 -18.77521 -18.75405 -18.74977 -14.06014 -10.05407 -10.04477 -10.02270 -10.01988 -9.97798 -9.97619 -9.97583 -9.97150 -9.92112 -9.91955 -9.90856 -9.90618 -9.90366 -1.03396 -1.02503 -1.00188 -0.99860 -0.95430 -0.94566 -0.92627 -0.92195 -0.90769 -0.75709 -0.74973 -0.70676 -0.69738 -0.67122 -0.65670 -0.60456 -0.59909 -0.59258 -0.56503 -0.54592 -0.50540 -0.49593 -0.47260 -0.47169 -0.46440 -0.45318 -0.44154 -0.42673 -0.42557 -0.42054 -0.41650 -0.40812 -0.40755 -0.39806 -0.39430 -0.38683 -0.38079 -0.37268 -0.37052 -0.36423 -0.36237 -0.35704 -0.35301 -0.34664 -0.33965 -0.33094 -0.32776 -0.32473 -0.30177 -0.29843 -0.29203 -0.28301 -0.26070 -0.25866 -0.24821 -0.24128 -0.23880 -0.22935 -0.22252 -0.18008</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.09396 -0.06469 -0.05481 -0.04798 0.01786 0.02417 0.02975 0.03525 0.04455 0.06077 0.06695 0.08848 0.09573 0.09888 0.10296 0.10997 0.12969 0.13203 0.14302 0.14418 0.15127 0.15294 0.15345 0.15704 0.16005 0.16307 0.16610 0.17632 0.18488 0.19610 0.20280 0.20605 0.21020 0.22329 0.22601 0.23142 0.23698 0.24627 0.24874 0.25617 0.26151 0.26656 0.26850 0.28109 0.28594 0.29652 0.30243 0.30497 0.31350 0.31538 0.32405 0.33460 0.33774 0.34166 0.34694 0.35491 0.36107 0.36937 0.37574 0.38135 0.38933 0.40153 0.40312 0.40931 0.43089 0.43896 0.45038 0.45866 0.46861 0.47273 0.48083 0.48489 0.49434 0.50206 0.52491 0.53362 0.53476 0.55125 0.56616 0.57624 0.59426 0.60046 0.61126 0.62853 0.63264 0.64557 0.65479 0.66233 0.68935 0.70538 0.70743 0.72027 0.72147 0.73849 0.75509 0.77000 0.77694 0.78510 0.80018 0.81152 0.82699 0.83087 0.86319 0.86593 0.87567 0.87842 0.88699 0.89281 0.90579 0.92136 0.92332 0.93829 0.95499 0.96065 0.97030 1.01990 1.02859 1.03459 1.04786 1.05938 1.07597 1.08871 1.09459 1.11255 1.11390 1.13244 1.14323 1.16500 1.18743 1.20398 1.22278 1.23530 1.26598 1.30287 1.34926 1.35562 1.40102 1.49344 1.53697 1.55980 1.63332 1.66503 1.69693 1.72491 1.74209 1.77531 22.32546 22.35186 22.35961 22.41432 22.54975 22.55272 22.57319 22.60122 22.62050 22.64210 22.67290 22.72815 22.73835 31.47333 41.42981 41.43921 41.49054 41.51249 41.51964 41.53317 41.56416 41.57148</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.291561 -0.272467 -0.263817 -0.273938 -0.410744 -0.416130 -0.226493 -0.212598 -0.453537 -0.494463 0.100730 0.134767 0.231032 0.218874 -0.772972 -0.756725 0.157519 0.126308 -0.359222 -0.363909 0.208162 0.213922 0.269258 0.255907 0.301949 0.258017 0.192510 0.304053 0.189960 0.268017 0.277914 0.265170 0.286871 0.269406 0.270282 0.385057 0.382888</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.291561 -0.272467 -0.263817 -0.273938 -0.025687 -0.033241 -0.226493 -0.212598 -0.151588 0.030703 0.100730 0.134767 0.231032 0.218874 -0.018392 -0.020834 0.157519 0.126308 0.192819 0.175779 0.208162 0.213922</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">-8.82982801e-01 1.17275416e+00 -2.03929748e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.64370858e+02 3.11479010e+00 1.90895494e+02 -3.61388114e+00 1.79686264e+01 1.17322537e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.9841 -1.2099 -0.0009 -0.0007 -0.0006 4.3644 13.7880 22.0116 28.2105</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">13.6261 21.8687 28.1959 34.4089 44.4335 48.2936 50.2319 70.9431 76.5210 90.1470 103.9154 119.6641 160.7275 193.2648 215.7356 232.6589 249.0475 250.2824 264.0129 302.5338 307.3944 313.6754 324.7750 333.1264 377.0411 391.6419 453.4863 473.6485 481.3325 486.5650 552.7719 563.5635 581.5788 587.5623 599.3339 618.7909 620.9130 623.2582 629.6813 646.2801 669.2063 700.9875 720.5065 731.6253 751.9888 840.2692 847.2715 934.9309 947.5655 974.2859 979.2828 1003.2026 1004.2378 1013.5115 1022.7099 1031.1077 1035.8078 1045.0476 1066.6517 1074.4052 1101.7278 1150.1450 1215.2405 1216.2884 1219.1476 1235.0468 1241.8908 1263.0663 1265.2113 1306.6374 1318.7629 1350.8040 1360.7212 1365.8958 1407.8619 1412.7238 1415.0592 1432.9105 1441.4884 1450.3891 1466.0881 1475.9813 1477.4542 1486.7432 1593.6685 1605.2281 1642.7843 1664.5378 1679.8017 1692.6865 2981.9085 2987.9839 2991.4940 3002.5681 3021.4147 3022.6499 3077.6243 3087.4243 3088.0155 3098.0423 3106.1010 3109.6074 3521.2210 3522.3766 3555.8424</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">7.5116 5.5654 5.9702 6.5000 8.1319 8.9058 8.3224 5.9766 3.8769 2.6226 4.1103 1.4094 1.8036 1.6713 3.7301 3.4212 5.8825 5.7763 5.0458 4.2944 6.1858 5.6857 4.2162 2.7163 5.7145 6.6799 3.9767 1.8896 3.9286 2.2954 4.1637 4.3431 1.2242 4.0595 5.2058 1.8287 2.3353 3.7514 1.8110 4.8007 4.8600 6.2362 8.2179 6.5791 5.4598 4.6071 4.4953 4.9212 6.7630 1.6631 1.8165 3.8496 2.3328 2.4869 2.8395 2.2514 1.5188 1.5210 2.8206 3.9517 3.8318 4.5783 1.1160 1.1107 2.0784 1.1573 3.3224 1.8887 1.8117 2.2632 5.2320 1.8134 1.7093 2.2132 1.2012 1.1656 1.1096 1.0946 1.0465 1.0759 1.1605 1.1159 1.4834 1.2814 8.7441 9.2028 4.3304 8.2213 8.7872 9.1241 1.0637 1.0390 1.0389 1.0610 1.0970 1.0606 1.0978 1.0982 1.0991 1.0970 1.0978 1.1005 1.0643 1.0642 1.0773</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0008 0.0016 0.0028 0.0045 0.0095 0.0122 0.0124 0.0177 0.0134 0.0126 0.0262 0.0119 0.0275 0.0368 0.1023 0.1091 0.2150 0.2132 0.2072 0.2316 0.3444 0.3296 0.2620 0.1776 0.4786 0.6037 0.4818 0.2498 0.5363 0.3202 0.7496 0.8127 0.2440 0.8257 1.1017 0.4126 0.5305 0.8586 0.4231 1.1814 1.2824 1.8055 2.5136 2.0749 1.8191 1.9165 1.9013 2.5344 3.5778 0.9301 1.0264 2.2827 1.3861 1.5051 1.7499 1.4103 0.9601 0.9787 1.8907 2.6876 2.7403 3.5683 0.9710 0.9681 1.8201 1.0401 3.0190 1.7753 1.7087 2.2766 5.3611 1.9495 1.8647 2.4329 1.4028 1.3706 1.3091 1.3242 1.2812 1.3335 1.4697 1.4323 1.9078 1.6688 13.0846 13.9715 6.8856 13.4207 14.6089 15.4026 5.5727 5.4652 5.4779 5.6355 5.9003 5.7091 6.1265 6.1677 6.1749 6.2033 6.2401 6.2699 7.7747 7.7796 8.0259</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0580 0.3101 0.6601 1.8288 5.6145 0.8679 0.8778 2.0389 1.1561 0.0811 1.1872 2.0863 1.0815 1.8761 1.9607 9.4371 2.8923 0.3262 0.5956 21.3518 0.7195 6.9688 11.9668 2.4243 7.2854 11.6230 25.1451 24.4523 109.4337 33.3840 3.6322 8.2944 61.6017 9.6694 7.5905 82.3655 76.4184 1.5069 83.9766 32.9707 5.5416 30.4283 2.8403 6.2835 71.1620 11.1364 3.8332 50.3166 11.0386 25.8036 7.6829 649.7367 45.4823 352.3968 324.4187 166.1167 12.4429 5.4979 25.5736 9.6781 146.8747 12.5307 1.6102 30.5351 408.2690 7.4352 17.5562 1.0634 7.8101 108.9155 52.7054 170.8104 35.4158 17.4061 102.7005 28.8058 60.7633 70.2580 18.5102 53.3513 52.0115 11.1138 244.4646 267.2247 317.5079 222.6963 9.0719 245.9082 227.1191 193.3163 9.2220 29.1521 31.5215 60.6972 10.0702 26.4241 17.3353 17.8684 2.3949 6.2072 4.4346 1.6007 34.5605 29.8432 45.7849</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11655">-0.01 0.04 -0.03 0.00 0.06 -0.05 0.02 0.06 -0.12 0.01 0.04 0.08 0.16 -0.14 0.17 -0.17 -0.17 0.12 0.20 -0.14 0.12 -0.21 -0.12 0.03 -0.01 0.06 -0.08 0.00 0.07 -0.14 0.00 0.06 -0.10 0.00 0.06 -0.06 0.00 0.06 -0.08 0.00 0.06 -0.04 -0.01 0.05 -0.06 0.00 0.05 0.02 0.00 0.06 -0.08 0.01 0.05 0.00 0.00 0.02 0.00 0.00 0.04 0.03 0.13 -0.10 0.10 -0.14 -0.09 0.06 0.00 0.02 -0.20 0.00 0.14 -0.18 -0.01 0.06 -0.07 -0.04 0.01 -0.04 0.00 0.06 -0.08 0.02 0.05 -0.02 -0.01 0.06 -0.03 0.07 0.03 0.05 -0.06 0.04 0.07 -0.09 0.09 0.08 0.02 0.03 -0.12 0.03 0.09 -0.05 0.06 0.07 0.15 0.24 -0.22 0.23 -0.25 -0.24 0.14 -0.05 0.11 -0.06 -0.06 -0.11 0.04 -0.11 0.06 -0.10 -0.01 -0.12 -0.07 0.05 -0.03 0.02 0.08 0.19 0.05 0.15 -0.16 0.08 0.05 0.16 0.04 0.03 -0.02 0.03 -0.05 -0.03 0.00 -0.04 0.02 -0.02 -0.02 -0.06 -0.01 0.01 0.02 0.01 0.02 -0.05 0.02 0.02 0.06 0.03 0.06 -0.08 0.02 -0.07 0.06 -0.06 -0.03 -0.10 -0.02 -0.08 0.14 -0.10 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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">0.000010753 0.000007181 0.000003621</array>
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                        id="a2"
                        x3="-2.957337"
                        y3="-1.050768"
                        z3="0.435014"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.843052"
                        y3="-1.937956"
                        z3="-0.263761"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.875736"
                        y3="1.065852"
                        z3="0.828289"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.37695"
                        y3="-1.446189"
                        z3="-1.389204"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.206781"
                        y3="-2.110713"
                        z3="-0.899784"/>
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                        x3="4.920566"
                        y3="0.298003"
                        z3="-1.898644"/>
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                        x3="-4.524033"
                        y3="-0.867584"
                        z3="-1.927106"/>
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                        x3="0.197947"
                        y3="2.516953"
                        z3="0.420442"/>
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                        x3="-0.39219"
                        y3="-0.278902"
                        z3="0.197484"/>
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                        x3="1.034467"
                        y3="0.282344"
                        z3="0.214589"/>
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                        x3="-1.45723"
                        y3="0.782544"
                        z3="0.470641"/>
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                        x3="1.286634"
                        y3="1.641322"
                        z3="0.281763"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.141165"
                        y3="2.126843"
                        z3="0.551546"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.627461"
                        y3="2.342292"
                        z3="0.209188"/>
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                        y3="3.263639"
                        z3="0.768811"/>
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                        z3="0.062518"/>
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                        z3="0.596996"/>
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                        x3="4.465292"
                        y3="-1.217259"
                        z3="0.019412"/>
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                        y3="-1.574078"
                        z3="0.451251"/>
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                        id="a21"
                        x3="5.229106"
                        y3="-0.673187"
                        z3="-1.181123"/>
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                        id="a22"
                        x3="-4.970262"
                        y3="-1.449499"
                        z3="-0.923044"/>
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                        id="a23"
                        x3="-0.589674"
                        y3="-0.773263"
                        z3="-0.773844"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.475788"
                        y3="-1.096945"
                        z3="0.936653"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.401358"
                        y3="3.516621"
                        z3="0.44802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.18653"
                        y3="2.223225"
                        z3="1.153361"/>
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                        id="a27"
                        x3="2.491702"
                        y3="3.422849"
                        z3="0.014968"/>
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                        id="a28"
                        x3="3.260041"
                        y3="1.913132"
                        z3="-0.583278"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.601897"
                        y3="4.24187"
                        z3="0.724125"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.622088"
                        y3="3.169561"
                        z3="1.744143"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.920063"
                        y3="3.242143"
                        z3="0.016013"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.142751"
                        y3="-1.304252"
                        z3="0.884565"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.052783"
                        y3="-2.21644"
                        z3="-0.221462"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.240616"
                        y3="-2.6358"
                        z3="0.732428"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.946457"
                        y3="-1.034764"
                        z3="1.183846"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.868839"
                        y3="-1.109146"
                        z3="-2.186127"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.64725"
                        y3="-2.023883"
                        z3="-1.787972"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">298.1409999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15NO8/c1-6-8(12(19)21-4-10(15)16)3-9(7(2)14-6)13(20)22-5-11(17)18/h14-15,17H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,19,20,13,14,11,12,21,22,17,18,9,5,7,6,8,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,17)(16,18)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:37OOO1O1OOO1O1NCC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s11;s9s12;s13;s14;s1s3s11;s2s4s12;s1;s2;s5s7s19;s6s8s20;s10;s10;s9;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
