<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178920</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-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="-2.5284"
                        y3="-2.4793"
                        z3="1.1683"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1840"
                        y3="2.5240"
                        z3="0.3151"/>
                  <atom elementType="O" id="a3" x3="3.3656" y3="0.0946" z3="0.5458"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.6968"
                        y3="-1.2848"
                        z3="-1.1889"/>
                  <atom elementType="N" id="a5" x3="0.0850" y3="2.2726" z3="0.3849"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3052"
                        y3="0.4824"
                        z3="-0.6217"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0532"
                        y3="-0.4242"
                        z3="-0.5637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4526"
                        y3="-0.3521"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8912"
                        y3="-1.7702"
                        z3="0.1225"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4215"
                        y3="-1.5298"
                        z3="0.4264"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2108"
                        y3="0.2852"
                        z3="-0.2171"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1874"
                        y3="1.8356"
                        z3="0.0845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7325"
                        y3="-0.3100"
                        z3="-0.8295"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2309"
                        y3="1.5476"
                        z3="0.2149"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4928"
                        y3="-0.4064"
                        z3="-0.3650"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6742"
                        y3="-0.4849"
                        z3="0.5254"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.5132"
                        y3="0.7159"
                        z3="-1.6750"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.0609"
                        y3="-0.8797"
                        z3="-1.5581"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.7013"
                        y3="0.0214"
                        z3="1.0012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.0003"
                        y3="-2.3375"
                        z3="-0.8099"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1729"
                        y3="-2.4386"
                        z3="0.2823"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2832"
                        y3="-1.2167"
                        z3="1.4695"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.5189"
                        y3="-0.9128"
                        z3="-0.3641"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1035"
                        y3="0.7162"
                        z3="-0.9169"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.5662"
                        y3="-0.6955"
                        z3="-1.8411"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.1293"
                        y3="2.0970"
                        z3="0.4698"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.1857"
                        y3="3.2023"
                        z3="0.7826"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.4683"
                        y3="-2.5656"
                        z3="0.9363"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.2736"
                        y3="0.0014"
                        z3="1.2995"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.1486"
                        y3="-0.3141"
                        z3="-0.4456"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.6176"
                        y3="-1.5553"
                        z3="0.7452"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1219999999999</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/C11H15NO4/c1-5-8(13)3-6-7(11(15)16-2)4-12-10(14)9(5)6/h4-6,8-9,12-13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,14,8,7,11,9,6,12,15,5,1,2,4,3/CRV:4.3,7.3,10.3,11.3,14.1,15.1/rA:31OO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s7s9;s7;s2s5s6;s8;s5s11;s3s4s11;s3;s6;s7;s8;s9;s10;s10;s13;s13;s13;s14;s5;s1;s16;s16;s16;/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-23166.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=000178920.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000178920</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 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="31">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 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="31">0 0 0 0 2 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 28 12 15 16 15 12 14 27 7 8 12 17 10 11 18 9 13 19 10 20 21 22 14 15 23 24 25 26 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4151 0.9719 1.233 1.3573 1.4313 1.2215 1.3785 1.3666 1.0162 1.5469 1.5482 1.5309 1.0987 1.5291 1.4903 1.0997 1.5303 1.5247 1.099 1.5199 1.0969 1.0954 1.0978 1.3344 1.4641 1.0947 1.0947 1.0953 1.0835 1.0932 1.0941 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 15 12 12 14 7 7 7 8 8 12 6 6 6 10 10 11 6 6 6 9 9 13 1 1 1 8 8 10 7 7 7 9 9 21 7 7 14 2 2 5 8 8 8 23 23 24 5 5 11 3 3 4 3 3 3 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">28 16 14 27 27 8 12 17 12 17 17 10 11 18 11 18 18 9 13 19 13 19 19 8 10 20 10 20 20 9 21 22 21 22 22 14 15 15 5 6 6 23 24 25 24 25 25 11 26 26 4 11 11 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">107.6695 115.3972 125.3581 117.826 116.8046 105.6004 116.0065 108.2835 110.4153 110.9753 105.6008 104.6603 114.5951 107.0277 113.4439 108.1195 108.6304 105.0808 112.9549 110.4818 112.192 108.8871 107.2223 111.0571 111.5243 108.9209 102.9698 111.9407 110.3619 102.5793 112.5795 112.2509 111.5408 110.91 107.052 122.5732 119.6229 117.7994 121.8922 121.1698 116.8568 110.9216 110.7144 111.3522 107.8591 107.9341 107.9185 121.973 113.3905 124.6354 127.6369 108.7174 123.6457 108.1258 110.2346 110.2374 108.739 108.7414 110.6965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">28 28 28 16 16 15 15 15 14 14 27 27 12 12 27 27 8 8 8 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 8 8 17 17 6 6 6 11 11 11 18 18 18 6 6 10 10 18 18 6 6 6 13 13 13 19 19 19 6 6 6 9 9 9 19 19 19 1 1 1 8 8 8 20 20 20 7 7 15 15 7 7 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">9 9 9 15 15 16 16 16 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">8 10 20 4 11 29 30 31 2 6 2 6 11 26 11 26 10 11 18 10 11 18 10 11 18 9 13 19 9 13 19 9 13 19 2 5 2 5 2 5 9 21 22 9 21 22 9 21 22 14 15 14 15 14 15 1 10 20 1 10 20 1 10 20 23 24 25 23 24 25 23 24 25 7 21 22 7 21 22 7 21 22 5 26 5 26 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">63.1968 177.4251 -60.5295 0.004 -179.9695 -179.9834 61.2703 -61.2327 176.9585 -6.2839 -1.7781 174.9796 -3.1532 177.2203 175.595 -4.0316 -16.0584 -140.9496 98.5442 106.5699 -18.3213 -138.8274 -134.9838 100.1251 -20.3811 -10.94 -133.5525 106.3519 -137.0741 100.3134 -19.7822 106.1814 -16.4311 -136.5267 -166.4092 16.8081 -46.3519 136.8654 73.6807 -103.102 37.1545 157.1689 -81.9494 162.7715 -77.2141 43.6676 -76.6794 43.335 164.2167 10.173 -169.0448 -109.9515 70.8306 129.7885 -49.4293 153.4601 33.9805 -84.5557 -83.4364 157.084 38.5478 35.0876 -84.392 157.0718 179.7845 -60.5074 59.559 61.2337 -179.0582 -58.9918 -58.2689 61.4393 -178.4944 -163.2366 76.0307 -43.1979 -44.0812 -164.8139 75.9575 75.5531 -45.1795 -164.4082 0.8322 -179.5844 -179.9364 -0.353 -150.7736 29.2515 29.9714 -150.0034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 40851 LenC2= 7350 LenP2D= 24752.</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= 190 RedAO= T EigKep= 9.56D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 15 out of a maximum of 186</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="87">0.00013 0.00391 0.00503 0.00600 0.01021 0.01112 0.01293 0.01621 0.01995 0.02055 0.02175 0.02317 0.02566 0.02672 0.03015 0.04010 0.04167 0.04270 0.04653 0.04782 0.05112 0.05167 0.05507 0.05565 0.05610 0.05675 0.05877 0.05913 0.06415 0.06719 0.06875 0.07356 0.10224 0.10519 0.10737 0.11955 0.14332 0.15385 0.15948 0.15977 0.16019 0.16029 0.16095 0.16205 0.16372 0.16774 0.17487 0.18828 0.20845 0.22614 0.24049 0.24914 0.25013 0.25072 0.25420 0.26176 0.28126 0.28728 0.29011 0.29534 0.29882 0.30262 0.32594 0.33726 0.33762 0.33920 0.33948 0.34132 0.34179 0.34245 0.34279 0.34305 0.34338 0.34449 0.34550 0.35672 0.35746 0.41424 0.43479 0.44967 0.46765 0.49673 0.52352 0.53087 0.57368 0.88704 0.93499</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.01770717D-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">0.00991633 0.00004782 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00002980 0.00001673 0.00001673</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">2.77666 1.87192 2.38667 2.66098 2.79581 2.38176 2.65812 2.64305 1.93507 2.96089 2.97020 2.89782 2.09676 2.93814 2.86077 2.09170 2.95264 2.91073 2.09097 2.90194 2.10477 2.08060 2.09194 2.58920 2.78127 2.09345 2.08688 2.09237 2.06470 2.07747 2.08476 2.08484 1.90169 2.00976 2.18096 2.01129 2.09090 1.84795 2.01264 1.92308 1.93831 1.91691 1.82529 1.81095 1.99781 1.89369 1.99847 1.86863 1.88792 1.83439 1.98030 1.89049 1.98780 1.86893 1.89658 1.97864 1.89927 1.91766 1.84051 1.90730 1.91873 1.78705 1.96266 1.93932 1.97830 1.89924 1.89542 2.10738 2.05439 2.12116 2.09057 2.15649 2.03515 1.94290 1.93503 1.94187 1.87414 1.87770 1.88948 2.12693 2.03593 2.12030 2.13296 1.97477 2.17546 1.82957 1.92747 1.92711 1.93893 1.93860 1.90171 1.12423 -3.11700 -1.01541 -0.00753 3.13391 3.13870 1.04903 -1.05539 3.09775 -0.08966 -0.05284 3.04294 -0.10893 3.04019 3.04204 -0.09203 -0.46108 -2.65129 1.52181 1.68946 -0.50075 -2.61084 -2.53294 1.56003 -0.55005 0.04071 -2.14203 2.03377 -2.15609 1.94436 -0.16303 2.11665 -0.06608 -2.17347 -2.79836 0.39095 -0.69647 2.49283 1.37016 -1.72372 0.70795 2.83715 -1.31719 2.89774 -1.25624 0.87260 -1.29289 0.83632 2.96516 0.33199 -2.83349 -1.75616 1.36155 2.44526 -0.72022 2.47908 0.40300 -1.65875 -1.62608 2.58103 0.51927 0.47100 -1.60507 2.61636 3.08389 -1.11416 0.98967 0.98612 3.07126 -1.10810 -1.09534 0.98980 3.09363 -2.81912 1.34556 -0.76523 -0.69094 -2.80944 1.36296 1.36313 -0.75537 -2.86616 -0.02788 3.10583 3.13852 -0.01096 -3.11363 0.02781 0.00388 -3.13787</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">-0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00016 0.00001 -0.00016 0.00004 0.00008 -0.00007 0.00018 -0.00006 -0.00001 -0.00043 -0.00035 0.00033 0.00002 -0.00014 -0.00004 -0.00001 0.00054 0.00028 -0.00007 0.00008 -0.00007 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00007 -0.00003 -0.00004 0.00009 -0.00003 -0.00026 -0.00112 0.00030 0.00060 0.00057 -0.00001 -0.00055 -0.00027 0.00000 0.00010 0.00039 0.00035 0.00037 -0.00006 -0.00009 -0.00121 0.00115 -0.00004 0.00022 -0.00024 -0.00024 0.00083 -0.00040 -0.00014 0.00020 0.00002 -0.00010 -0.00008 0.00011 -0.00013 -0.00044 0.00021 0.00021 0.00001 0.00043 -0.00047 -0.00028 0.00041 0.00021 -0.00006 -0.00021 -0.00009 -0.00013 0.00009 0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00000 -0.00005 0.00001 -0.00006 0.00010 -0.00198 -0.00097 -0.00144 -0.00054 -0.00064 -0.00104 -0.00105 -0.00114 -0.00209 -0.00277 -0.00045 -0.00113 -0.00007 0.00010 -0.00178 -0.00161 -0.00625 -0.00580 -0.00607 -0.00639 -0.00594 -0.00621 -0.00693 -0.00648 -0.00675 0.00824 0.00954 0.00969 0.00942 0.01072 0.01087 0.00875 0.01005 0.01020 0.00486 0.00559 0.00419 0.00491 0.00515 0.00588 0.00175 0.00179 0.00157 0.00107 0.00111 0.00088 0.00184 0.00188 0.00165 0.00347 0.00224 0.00434 0.00312 0.00354 0.00232 -0.00690 -0.00727 -0.00735 -0.00747 -0.00784 -0.00792 -0.00747 -0.00784 -0.00792 -0.00052 -0.00051 -0.00021 -0.00005 -0.00004 0.00027 -0.00070 -0.00069 -0.00039 0.00287 0.00276 0.00290 0.00349 0.00338 0.00351 0.00340 0.00329 0.00343 -0.00030 -0.00048 0.00097 0.00079 -0.00069 -0.00080 -0.00193 -0.00204</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">-0.00004 0.00001 0.00000 -0.00002 -0.00009 0.00001 0.00001 0.00004 0.00000 -0.00013 -0.00012 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00022 0.00011 -0.00005 0.00006 0.00000 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00004 0.00006 -0.00002 -0.00027 0.00023 -0.00002 0.00000 0.00008 -0.00018 -0.00013 0.00016 0.00002 0.00009 0.00005 0.00003 -0.00023 -0.00015 -0.00021 0.00031 0.00026 0.00010 -0.00014 -0.00009 0.00021 -0.00009 0.00002 0.00003 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00013 0.00008 0.00005 0.00004 0.00003 -0.00007 0.00006 0.00012 -0.00019 0.00001 -0.00001 0.00002 -0.00010 0.00001 0.00009 -0.00001 -0.00003 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00003 -0.00005 -0.00110 -0.00087 -0.00099 0.00007 0.00004 -0.00044 -0.00046 -0.00044 0.00039 0.00034 -0.00017 -0.00022 -0.00095 -0.00077 -0.00036 -0.00018 -0.00166 -0.00147 -0.00157 -0.00187 -0.00167 -0.00178 -0.00177 -0.00158 -0.00169 0.00216 0.00255 0.00247 0.00252 0.00291 0.00282 0.00243 0.00282 0.00273 0.00091 0.00096 0.00068 0.00073 0.00072 0.00077 0.00048 0.00051 0.00050 0.00019 0.00022 0.00022 0.00034 0.00037 0.00036 0.00120 0.00119 0.00153 0.00152 0.00137 0.00135 -0.00186 -0.00188 -0.00197 -0.00226 -0.00228 -0.00237 -0.00184 -0.00187 -0.00196 -0.00028 -0.00016 -0.00018 0.00001 0.00014 0.00011 -0.00043 -0.00030 -0.00033 0.00072 0.00064 0.00067 0.00088 0.00081 0.00084 0.00090 0.00083 0.00086 0.00009 -0.00009 0.00010 -0.00008 -0.00017 -0.00020 -0.00019 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00011 0.00002 -0.00015 0.00002 -0.00001 -0.00006 0.00020 0.00000 0.00000 -0.00060 -0.00049 0.00029 0.00003 -0.00011 -0.00004 -0.00004 0.00076 0.00039 -0.00012 0.00016 -0.00007 0.00007 -0.00001 0.00008 -0.00005 0.00000 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00002 -0.00007 0.00006 0.00003 -0.00033 -0.00140 0.00055 0.00064 0.00058 0.00006 -0.00076 -0.00042 0.00018 0.00016 0.00048 0.00040 0.00033 -0.00026 -0.00022 -0.00139 0.00147 0.00020 0.00034 -0.00036 -0.00034 0.00099 -0.00048 -0.00011 0.00019 0.00008 -0.00014 -0.00007 0.00008 -0.00014 -0.00060 0.00030 0.00027 0.00008 0.00048 -0.00059 -0.00022 0.00053 0.00003 -0.00005 -0.00022 -0.00008 -0.00024 0.00011 0.00013 0.00005 -0.00007 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00009 0.00005 -0.00306 -0.00186 -0.00243 -0.00047 -0.00060 -0.00148 -0.00151 -0.00158 -0.00172 -0.00244 -0.00063 -0.00135 -0.00101 -0.00066 -0.00215 -0.00179 -0.00791 -0.00728 -0.00765 -0.00824 -0.00762 -0.00798 -0.00870 -0.00807 -0.00844 0.01041 0.01208 0.01215 0.01197 0.01365 0.01371 0.01118 0.01285 0.01292 0.00578 0.00654 0.00483 0.00559 0.00588 0.00664 0.00222 0.00230 0.00208 0.00123 0.00131 0.00109 0.00216 0.00224 0.00202 0.00465 0.00342 0.00589 0.00466 0.00490 0.00367 -0.00876 -0.00916 -0.00932 -0.00973 -0.01012 -0.01029 -0.00931 -0.00971 -0.00987 -0.00083 -0.00069 -0.00041 -0.00001 0.00012 0.00040 -0.00113 -0.00100 -0.00072 0.00360 0.00341 0.00357 0.00438 0.00419 0.00436 0.00431 0.00412 0.00428 -0.00019 -0.00056 0.00108 0.00071 -0.00086 -0.00100 -0.00211 -0.00225</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">2.77677 1.87194 2.38652 2.66100 2.79580 2.38169 2.65832 2.64306 1.93506 2.96029 2.96972 2.89812 2.09679 2.93803 2.86073 2.09166 2.95340 2.91112 2.09086 2.90210 2.10470 2.08067 2.09193 2.58928 2.78122 2.09344 2.08695 2.09235 2.06471 2.07748 2.08475 2.08485 1.90163 2.00977 2.18089 2.01135 2.09092 1.84762 2.01124 1.92363 1.93895 1.91749 1.82535 1.81019 1.99739 1.89387 1.99863 1.86911 1.88832 1.83471 1.98004 1.89027 1.98641 1.87040 1.89678 1.97898 1.89892 1.91732 1.84150 1.90682 1.91862 1.78724 1.96275 1.93918 1.97823 1.89933 1.89528 2.10678 2.05469 2.12143 2.09064 2.15697 2.03456 1.94268 1.93555 1.94189 1.87408 1.87748 1.88941 2.12669 2.03604 2.12043 2.13301 1.97469 2.17548 1.82960 1.92750 1.92709 1.93893 1.93851 1.90176 1.12116 -3.11886 -1.01783 -0.00800 3.13330 3.13722 1.04752 -1.05696 3.09602 -0.09210 -0.05347 3.04159 -0.10994 3.03953 3.03989 -0.09382 -0.46898 -2.65857 1.51416 1.68122 -0.50837 -2.61882 -2.54164 1.55196 -0.55849 0.05111 -2.12994 2.04591 -2.14412 1.95801 -0.14932 2.12783 -0.05323 -2.16056 -2.79257 0.39749 -0.69165 2.49842 1.37604 -1.71708 0.71017 2.83945 -1.31511 2.89897 -1.25493 0.87369 -1.29072 0.83856 2.96718 0.33665 -2.83006 -1.75027 1.36621 2.45016 -0.71655 2.47032 0.39385 -1.66807 -1.63581 2.57090 0.50899 0.46169 -1.61478 2.60649 3.08306 -1.11485 0.98926 0.98610 3.07138 -1.10770 -1.09647 0.98880 3.09291 -2.81552 1.34897 -0.76165 -0.68656 -2.80525 1.36731 1.36744 -0.75125 -2.86188 -0.02807 3.10526 3.13961 -0.01024 -3.11449 0.02681 0.00176 -3.14012</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">0.000022 0.000006 0.044608 0.009915</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 NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.975529e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 28 12 15 16 15 12 14 27 7 8 12 17 10 11 18 9 13 19 10 20 21 22 14 15 23 24 25 26 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4693 0.9906 1.263 1.4081 1.4795 1.2604 1.4066 1.3986 1.024 1.5668 1.5718 1.5335 1.1096 1.5548 1.5139 1.1069 1.5625 1.5403 1.1065 1.5356 1.1138 1.101 1.107 1.3701 1.4718 1.1078 1.1043 1.1072 1.0926 1.0993 1.1032 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 15 12 12 14 7 7 7 8 8 12 6 6 6 10 10 11 6 6 6 9 9 13 1 1 1 8 8 10 7 7 7 9 9 21 7 7 14 2 2 5 8 8 8 23 23 24 5 5 11 3 3 4 3 3 3 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">28 16 14 27 27 8 12 17 12 17 17 10 11 18 11 18 18 9 13 19 13 19 19 8 10 20 10 20 20 9 21 22 21 22 22 14 15 15 5 6 6 23 24 25 24 25 25 11 26 26 4 11 11 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">108.9586 115.1506 124.9599 115.2384 119.7997 105.8799 115.3156 110.1844 111.0571 109.8308 104.5814 103.7598 114.4663 108.5005 114.5039 107.0648 108.1701 105.1026 113.4628 108.3173 113.8923 107.0818 108.6662 113.3675 108.8203 109.8736 105.4536 109.2805 109.935 102.3903 112.4524 111.1149 113.3483 108.8186 108.5996 120.7439 117.7078 121.5336 119.7807 123.5576 116.6058 111.3202 110.8689 111.2608 107.3801 107.5843 108.2595 121.8641 116.6504 121.4841 122.2095 113.1459 124.6446 104.8266 110.4362 110.4152 111.0926 111.0734 108.9598</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">28 28 28 16 16 15 15 15 14 14 27 27 12 12 27 27 8 8 8 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 8 8 17 17 6 6 6 11 11 11 18 18 18 6 6 10 10 18 18 6 6 6 13 13 13 19 19 19 6 6 6 9 9 9 19 19 19 1 1 1 8 8 8 20 20 20 7 7 15 15 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">9 9 9 15 15 16 16 16 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">8 10 20 4 11 29 30 31 2 6 2 6 11 26 11 26 10 11 18 10 11 18 10 11 18 9 13 19 9 13 19 9 13 19 2 5 2 5 2 5 9 21 22 9 21 22 9 21 22 14 15 14 15 14 15 1 10 20 1 10 20 1 10 20 23 24 25 23 24 25 23 24 25 7 21 22 7 21 22 7 21 22 5 26 5 26 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">64.4135 -178.5911 -58.1786 -0.4317 179.5598 179.8345 60.1048 -60.4693 177.4877 -5.1371 -3.0274 174.3477 -6.241 174.1902 174.2959 -5.2728 -26.4177 -151.9077 87.1934 96.7988 -28.6911 -149.59 -145.1268 89.3833 -31.5156 2.3323 -122.7291 116.5262 -123.5348 111.4037 -9.341 121.2752 -3.7862 -124.5309 -160.334 22.3999 -39.905 142.8289 78.5044 -98.7616 40.5624 162.5567 -75.4695 166.0283 -71.9773 49.9964 -74.077 47.9174 169.8911 19.0218 -162.3467 -100.6205 78.0109 140.103 -41.2656 142.0407 23.0903 -95.0395 -93.1676 147.8819 29.7522 26.9866 -91.9638 149.9064 176.6939 -63.8365 56.704 56.5003 175.97 -63.4896 -62.7583 56.7113 177.2518 -161.5237 77.095 -43.8442 -39.5879 -160.9691 78.0917 78.1017 -43.2796 -164.2188 -1.5973 177.9507 179.8242 -0.6277 -178.3978 1.5935 0.2222</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="-2.5284"
                                 y3="-2.4793"
                                 z3="1.1683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.1840"
                                 y3="2.5240"
                                 z3="0.3151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.3656" y3="0.0946" z3="0.5458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.6968"
                                 y3="-1.2848"
                                 z3="-1.1889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.0850" y3="2.2726" z3="0.3849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3052"
                                 y3="0.4824"
                                 z3="-0.6217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0532"
                                 y3="-0.4242"
                                 z3="-0.5637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4526"
                                 y3="-0.3521"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8912"
                                 y3="-1.7702"
                                 z3="0.1225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.4215"
                                 y3="-1.5298"
                                 z3="0.4264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2108"
                                 y3="0.2852"
                                 z3="-0.2171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1874"
                                 y3="1.8356"
                                 z3="0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7325"
                                 y3="-0.3100"
                                 z3="-0.8295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.2309"
                                 y3="1.5476"
                                 z3="0.2149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4928"
                                 y3="-0.4064"
                                 z3="-0.3650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.6742"
                                 y3="-0.4849"
                                 z3="0.5254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.5132"
                                 y3="0.7159"
                                 z3="-1.6750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.0609"
                                 y3="-0.8797"
                                 z3="-1.5581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.7013"
                                 y3="0.0214"
                                 z3="1.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.0003"
                                 y3="-2.3375"
                                 z3="-0.8099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.1729"
                                 y3="-2.4386"
                                 z3="0.2823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.2832"
                                 y3="-1.2167"
                                 z3="1.4695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.5189"
                                 y3="-0.9128"
                                 z3="-0.3641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.1035"
                                 y3="0.7162"
                                 z3="-0.9169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.5662"
                                 y3="-0.6955"
                                 z3="-1.8411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.1293"
                                 y3="2.0970"
                                 z3="0.4698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.1857"
                                 y3="3.2023"
                                 z3="0.7826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.4683"
                                 y3="-2.5656"
                                 z3="0.9363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.2736"
                                 y3="0.0014"
                                 z3="1.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.1486"
                                 y3="-0.3141"
                                 z3="-0.4456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.6176"
                                 y3="-1.5553"
                                 z3="0.7452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1219999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO4/c1-5-8(13)3-6-7(11(15)16-2)4-12-10(14)9(5)6/h4-6,8-9,12-13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,14,8,7,11,9,6,12,15,5,1,2,4,3/CRV:4.3,7.3,10.3,11.3,14.1,15.1/rA:31OO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s7s9;s7;s2s5s6;s8;s5s11;s3s4s11;s3;s6;s7;s8;s9;s10;s10;s13;s13;s13;s14;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.087197 0.000000 6.461556 6.062447 0.000000 5.855419 6.371121 2.314999 0.000000 5.479428 2.283952 3.941054 4.685450 0.000000 3.670420 2.412056 4.830095 4.411430 2.480064 0.000000 3.653748 3.742256 3.631575 2.948560 2.862110 1.546865 0.000000 2.429059 2.905968 5.860979 5.366096 3.671261 1.548207 2.465325 0.000000 1.415113 4.308478 5.593801 4.796366 4.507599 2.443652 2.379250 1.530254 0.000000 2.427137 4.421774 4.122506 3.520371 3.836210 2.434828 1.529148 2.386602 1.519923 0.000000 4.852155 4.101235 2.293798 2.370125 2.362115 2.555943 1.490327 3.724637 3.736630 2.524425 0.000000 4.646640 1.232997 4.896293 5.142514 1.378481 1.530930 2.610224 2.528684 3.674040 3.468345 2.871596 0.000000 3.185424 3.426298 7.241421 6.512703 4.766329 2.561809 3.690656 1.524688 2.535522 3.745386 5.016524 3.452033 0.000000 5.590817 3.553159 2.603392 3.484538 1.366606 2.875127 2.478533 4.150190 4.556736 3.499364 1.334422 2.438877 5.401554 0.000000 5.644499 5.560777 1.357327 1.221480 3.679252 3.909049 2.553804 4.959002 4.617040 3.222031 1.464141 4.332723 6.243350 2.397247 0.000000 7.501226 7.492170 1.431318 2.736563 5.355773 6.164798 4.851611 7.147522 6.702149 5.202670 3.624845 6.319610 8.516980 4.010459 2.357431 0.000000 4.395940 2.771226 5.396356 4.686491 3.036568 1.098739 2.160189 2.195911 3.091049 3.263565 3.119479 2.110856 2.587012 3.434171 4.361616 6.675897 0.000000 4.086129 4.487051 4.036917 2.692282 3.703083 2.144386 1.099696 3.002914 2.725454 2.143264 2.116021 3.410167 3.904523 3.225556 2.749843 5.077339 2.244414 0.000000 2.512234 2.646004 6.084408 5.970107 3.634721 2.189845 3.108039 1.098983 2.153650 2.816754 4.105895 2.534473 2.127125 4.290659 5.387782 7.408153 3.009312 3.871918 0.000000 2.052382 4.993351 6.045322 4.828516 5.198947 2.910398 2.740899 2.190683 1.096860 2.161811 4.188213 4.344597 2.666769 5.156052 4.910706 7.054368 3.210750 2.633160 3.055469 0.000000 2.843180 5.493947 4.084099 3.140980 4.713137 3.396209 2.196507 3.365644 2.175501 1.095442 2.957317 4.489803 4.584669 4.124766 3.151312 4.913018 4.077355 2.414495 3.850902 2.434321 0.000000 2.593415 4.351841 3.985784 3.994012 3.672485 2.881760 2.194279 2.760279 2.169432 1.097823 2.707833 3.471648 4.243251 3.392326 3.424639 5.099281 3.890466 3.065670 2.756702 3.065989 1.763664 0.000000 2.960450 4.210067 8.000507 7.272208 5.648333 3.512949 4.496782 2.171427 2.806550 4.218325 5.855448 4.342101 1.094710 6.280845 7.029963 9.245939 3.661332 4.733001 2.457731 2.927773 4.975830 4.625538 0.000000 4.127980 2.910403 7.636317 7.093805 4.654095 2.823524 4.222581 2.168819 3.486662 4.517311 5.377478 3.280167 1.094699 5.516160 6.713866 8.976129 2.698957 4.505581 2.475484 3.709445 5.447792 4.901602 1.769685 0.000000 3.649035 4.113983 7.373697 6.324382 5.205378 2.826041 3.747869 2.177227 2.795770 3.965697 5.139930 3.971535 1.095263 5.680740 6.242910 8.576064 2.496888 3.642784 3.056250 2.492304 4.639838 4.691461 1.770984 1.770800 0.000000 6.566932 4.337144 2.354532 3.809188 2.053584 3.948936 3.491114 5.216751 5.589300 4.434201 2.144316 3.349222 6.468580 1.083484 2.663838 3.625716 4.446955 4.153480 5.284430 6.193224 4.943109 4.219024 7.345260 6.532790 6.751077 0.000000 6.308382 2.508810 4.452599 5.506950 1.016193 3.404805 3.875706 4.495552 5.429088 4.784176 3.249570 2.059276 5.503400 2.037832 4.434232 5.814484 3.886932 4.707141 4.301242 6.164741 5.663057 4.496583 6.354701 5.240823 6.012770 2.257679 0.000000 0.971948 5.285768 7.343796 6.645704 6.028114 4.049280 4.300988 2.609911 1.944782 3.258200 5.599229 5.029774 2.876731 6.286598 6.472267 8.414182 4.627045 4.638916 2.699087 2.292655 3.701646 3.499814 2.350861 3.822047 3.349748 7.300040 6.829642 0.000000 8.187936 7.934000 2.053586 3.806093 5.737283 6.870442 5.659280 7.843024 7.473838 5.961631 4.345913 6.825323 9.259560 4.462120 3.266452 1.093160 7.444381 6.009530 7.980502 7.926515 5.745036 5.691282 9.974787 9.661955 9.406971 3.868664 6.033214 9.118236 0.000000 8.138126 7.899399 2.080625 2.739722 5.746372 6.505149 5.204305 7.614228 7.211224 5.767523 3.989692 6.711715 8.889394 4.387546 2.658625 1.094106 6.852146 5.238535 7.989163 7.438658 5.459023 5.829815 9.686364 9.321212 8.834061 3.970835 6.205153 9.012761 1.777791 0.000000 7.217902 7.942760 2.080729 2.739231 5.943660 6.410944 4.980861 7.210668 6.542050 5.049239 3.989956 6.755202 8.588051 4.623737 2.658438 1.094199 6.971544 5.150256 7.491183 6.843009 4.555201 4.965592 9.225995 9.164053 8.625705 4.427954 6.502145 8.151012 1.777892 1.800151 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8668783 0.3550479 0.2784716</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-10.02335 -10.01306 -9.95334 -9.94955 -9.94226 -9.91656 -9.91491 -9.91221 -9.90063 -9.88843 -9.88259 -1.03373 -0.98317 -0.95246 -0.94867 -0.89458 -0.79058 -0.74274 -0.69010 -0.67450 -0.66682 -0.61577 -0.59370 -0.56606 -0.53751 -0.52332 -0.50133 -0.48794 -0.46756 -0.44586 -0.43806 -0.43298 -0.43086 -0.41338 -0.41084 -0.39348 -0.38162 -0.37416 -0.37228 -0.36408 -0.34604 -0.33866 -0.33468 -0.32340 -0.30960 -0.30552 -0.29921 -0.29387 -0.28889 -0.26529 -0.26329 -0.23270 -0.21819 -0.21424 -0.20287</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.07617 -0.02350 0.03176 0.03614 0.04478 0.05953 0.08070 0.08975 0.09548 0.10628 0.11297 0.12431 0.13685 0.14094 0.15448 0.15702 0.16518 0.16863 0.17482 0.17746 0.18422 0.18984 0.19377 0.19743 0.20374 0.21119 0.22040 0.22599 0.23452 0.24414 0.25513 0.25765 0.26794 0.27350 0.28256 0.29039 0.29894 0.30973 0.32294 0.32909 0.33743 0.33882 0.35281 0.36072 0.36865 0.37224 0.39005 0.39852 0.40888 0.42660 0.44151 0.44657 0.45540 0.46649 0.47426 0.47874 0.49069 0.49527 0.50738 0.51704 0.52921 0.53959 0.55368 0.59219 0.60098 0.61335 0.63083 0.64464 0.64989 0.69197 0.70016 0.72361 0.75076 0.76138 0.77879 0.79868 0.81542 0.82604 0.83545 0.84359 0.85013 0.86327 0.87342 0.89666 0.92315 0.92451 0.96132 0.97865 0.98428 0.99442 1.00039 1.03948 1.04477 1.05797 1.06561 1.07729 1.10353 1.13258 1.13911 1.14819 1.17757 1.20300 1.21518 1.25553 1.27855 1.30382 1.35511 1.41424 1.49714 1.58167 1.68178 1.71170 1.74008 1.77654 22.34465 22.47364 22.50737 22.51336 22.56920 22.62163 22.63696 22.68002 22.69589 22.71224 22.74490 31.47074 41.51120 41.54527 41.55763 41.56682</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
                     </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="190">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="190">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">1.13227 0.85950 0.94349 0.89912 1.02584 1.28594 1.16106 0.21911 0.47305 0.39940 1.13246 0.85922 0.97134 0.84426 1.14619 1.18921 1.06546 0.29173 0.34594 0.36647 1.13230 0.85934 0.94823 0.87038 1.02680 1.23043 1.20345 0.17064 0.42888 0.38236 1.13246 0.85921 0.97231 0.84528 1.28188 1.05669 1.06583 0.42638 0.27885 0.30733 1.15909 0.83111 0.83291 0.68491 0.99734 1.02824 1.13072 0.02014 0.20326 0.41349 1.17425 0.81397 0.71991 0.63472 0.88333 0.85995 0.91200 0.05537 0.06367 0.18791 1.17422 0.81402 0.71734 0.60972 0.86346 0.87837 0.92381 -0.02047 0.07821 0.15028 1.17430 0.81406 0.72790 0.53881 0.86540 0.85986 0.91408 0.00428 0.03392 0.16992 1.17437 0.81400 0.74155 0.54520 0.87583 0.87054 0.83321 0.09447 0.09856 0.10139 1.17424 0.81408 0.72605 0.62738 0.87774 0.90386 0.90798 0.12377 0.20799 0.17298 1.17419 0.81393 0.74608 0.38654 0.89940 0.91123 0.85122 -0.08952 -0.10038 0.16831 1.17450 0.81399 0.79418 0.24459 0.84362 0.89330 0.76420 0.06885 0.17366 0.16629 1.17421 0.81425 0.72631 0.70867 0.89319 0.93656 0.90031 0.16421 0.26739 0.18873 1.17431 0.81397 0.75740 0.50353 0.88149 0.93921 0.80774 0.11179 0.14489 0.20539 1.17447 0.81381 0.80171 0.21793 0.88516 0.82761 0.79678 0.08958 0.15992 0.10920 1.17427 0.81434 0.75028 0.65596 0.73966 0.94320 0.98641 0.08111 0.17610 0.20116 0.51639 0.20477 0.51654 0.19872 0.51553 0.19024 0.52413 0.26974 0.51744 0.22719 0.51326 0.24405 0.51753 0.28588 0.51174 0.22423 0.51558 0.27408 0.51707 0.21069 0.49410 0.17791 0.49990 0.16561 0.51644 0.24801 0.51466 0.24704 0.51422 0.24392</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9659 1.1971 -0.1299</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3054</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.5100 -97.7049 -97.8612</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.0841 10.3167 1.7443</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1820 -5.0129 -5.1691 14.0841 10.3167 1.7443</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">65.4110 32.8793 -2.2560 28.5190 -31.4304 18.6082 0.4334 16.3007 0.5239 -11.2342</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2915.2755 -1254.2596 -344.1235 119.4054 29.3349 79.3088 46.4785 -8.5382 7.8429 -813.6013 -653.4380 -285.2103 -44.7830 42.8397 -8.0476</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="-2.735285"
                                 y3="-2.341935"
                                 z3="1.356502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.269746"
                                 y3="2.507745"
                                 z3="0.58622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.620522"
                                 y3="0.263572"
                                 z3="0.210681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.564412"
                                 y3="-1.619094"
                                 z3="-0.685717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.020071"
                                 y3="2.241526"
                                 z3="0.741994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.296137"
                                 y3="0.532271"
                                 z3="-0.526133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.066584"
                                 y3="-0.424146"
                                 z3="-0.357478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.329096"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-2.001422"
                                 y3="-1.72695"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-0.552936"
                                 y3="-1.471674"
                                 z3="0.683457">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.2742"
                                 z3="0.010942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.249951"
                                 y3="1.814068"
                                 z3="0.314326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.601388"
                                 y3="-0.386187"
                                 z3="-1.309093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.211472"
                                 y3="1.535783"
                                 z3="0.545282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.483437"
                                 y3="-0.460398"
                                 z3="-0.196429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.438443"
                                 z3="0.031183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 x3="-1.363295"
                                 y3="0.888181"
                                 z3="-1.574911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.092364"
                                 y3="-0.963341"
                                 z3="-1.31099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.041746"
                                 y3="0.108106"
                                 z3="0.72321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.015283"
                                 y3="-2.405826"
                                 z3="-0.640921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a21"
                                 x3="0.068624"
                                 y3="-2.380445"
                                 z3="0.687409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-0.560894"
                                 y3="-1.044905"
                                 z3="1.704861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-4.449663"
                                 y3="-1.048422"
                                 z3="-1.046219">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.016646"
                                 y3="0.616533"
                                 z3="-1.513194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.152599"
                                 y3="-0.772813"
                                 z3="-2.244546">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="2.133978"
                                 y3="2.038019"
                                 z3="0.846124">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="0.037419"
                                 y3="3.145179"
                                 z3="1.223318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-3.663902"
                                 y3="-2.528421"
                                 z3="1.066435">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.668966"
                                 y3="0.269641"
                                 z3="0.394204">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.071583"
                                 y3="-0.682097"
                                 z3="-1.032645">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.925567"
                                 y3="-1.371929"
                                 z3="0.619002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1219999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO4/c1-5-8(13)3-6-7(11(15)16-2)4-12-10(14)9(5)6/h4-6,8-9,12-13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,14,8,7,11,9,6,12,15,5,1,2,4,3/CRV:4.3,7.3,10.3,11.3,14.1,15.1/rA:31OO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s7s9;s7;s2s5s6;s8;s5s11;s3s4s11;s3;s6;s7;s8;s9;s10;s10;s13;s13;s13;s14;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.932491 0.000000 6.964041 6.314476 0.000000 5.725378 6.482107 2.337377 0.000000 5.383096 2.310498 4.142203 4.839051 0.000000 3.725121 2.467335 4.978818 4.422406 2.502419 0.000000 3.706429 3.786883 3.793483 2.908226 2.884815 1.566837 0.000000 2.534055 2.951306 6.223323 5.311597 3.757122 1.571763 2.504619 0.000000 1.469343 4.257130 5.964010 4.660371 4.481659 2.488267 2.408365 1.562469 0.000000 2.443971 4.335052 4.544486 3.407965 3.757608 2.455861 1.554799 2.465398 1.535643 0.000000 4.933458 4.187281 2.403801 2.421521 2.420083 2.590651 1.513856 3.839830 3.803701 2.581010 0.000000 4.534833 1.262972 5.112367 5.228389 1.406619 1.533462 2.619405 2.560065 3.620601 3.379081 2.930683 0.000000 3.417672 3.706794 7.408636 6.318682 4.922072 2.602071 3.660853 1.540291 2.600633 3.800210 5.047096 3.606364 0.000000 5.592108 3.614591 2.744814 3.646787 1.398644 2.905696 2.507933 4.270564 4.589131 3.489560 1.370145 2.487848 5.504207 0.000000 5.760802 5.658195 1.408132 1.260371 3.774812 3.921642 2.555359 5.047806 4.680844 3.319102 1.471787 4.401392 6.186163 2.480478 0.000000 7.989771 7.780923 1.479480 2.722425 5.621647 6.306674 4.992169 7.476615 7.034069 5.598321 3.753679 6.565367 8.616832 4.224218 2.437724 0.000000 4.572657 2.848706 5.330751 4.743836 3.018823 1.109557 2.210386 2.210161 3.247635 3.365386 3.097010 2.106971 2.589157 3.397651 4.303048 6.610512 0.000000 4.124517 4.607322 4.033448 2.632869 3.806723 2.186502 1.106878 2.957301 2.716375 2.156996 2.135885 3.486755 3.738571 3.308137 2.685596 5.028969 2.369965 0.000000 2.549055 2.524484 6.683762 6.033018 3.731831 2.188133 3.209793 1.106495 2.163633 2.948129 4.329033 2.507593 2.165128 4.489965 5.629972 8.000902 2.950775 3.886980 0.000000 2.124191 5.070879 6.293903 4.646994 5.258612 3.027006 2.793711 2.197978 1.113797 2.182905 4.255264 4.393829 2.653512 5.230231 4.921457 7.231014 3.485385 2.640441 3.038806 0.000000 2.882894 5.419651 4.453547 2.948573 4.622548 3.437902 2.221976 3.445595 2.215982 1.101007 2.973564 4.412683 4.629478 4.082052 3.209216 5.257843 4.225210 2.449968 3.983538 2.471391 0.000000 2.555703 4.097909 4.629139 3.976442 3.473508 2.829381 2.209735 2.836632 2.163420 1.107005 2.792673 3.253016 4.331561 3.338541 3.636551 5.753624 3.890703 3.086868 2.906493 3.077344 1.793090 0.000000 3.222629 4.479199 8.272183 7.046479 5.830951 3.565643 4.480565 2.200116 2.848453 4.284321 5.921940 4.503675 1.107804 6.423351 7.009692 9.441603 3.681795 4.550533 2.539816 2.816562 5.019429 4.763504 0.000000 4.316199 3.322030 7.837261 6.999505 4.901179 2.895265 4.245195 2.191787 3.554378 4.602518 5.469519 3.525410 1.104330 5.693467 6.718983 9.120879 2.667934 4.406909 2.492074 3.728401 5.523944 5.005844 1.782595 0.000000 3.950170 4.422073 7.278558 5.985846 5.298254 2.846514 3.634018 2.198933 2.901430 3.977419 5.034615 4.106074 1.107232 5.670791 6.004772 8.384682 2.531585 3.381954 3.097722 2.555746 4.642965 4.731679 1.787266 1.792131 0.000000 6.569186 4.436325 2.400472 3.988268 2.126231 3.989493 3.514739 5.357260 5.625081 4.423111 2.152841 3.432774 6.589093 1.092595 2.729676 3.808619 4.406183 4.222498 5.525196 6.259028 4.879928 4.183800 7.513415 6.739226 6.738020 0.000000 6.149313 2.476939 4.708261 5.720874 1.023993 3.415587 3.905101 4.558627 5.371925 4.685648 3.335095 2.062873 5.667853 2.104350 4.582453 6.165192 3.858253 4.827594 4.353754 6.205049 5.551639 4.259890 6.547594 5.506177 6.128046 2.400757 0.000000 0.990578 5.247594 7.847954 6.533667 6.035670 4.184545 4.404111 2.754389 2.021374 3.307793 5.733295 5.024941 3.199407 6.368565 6.607671 8.885866 4.893125 4.712871 2.730596 2.376560 3.754638 3.498151 2.696502 4.082848 3.782351 7.383516 6.775996 0.000000 8.853123 8.250402 2.056657 3.791016 5.993271 7.030551 5.826053 8.272803 7.927446 6.467450 4.460407 7.089644 9.448321 4.636291 3.321054 1.099350 7.328895 5.960404 8.718420 8.202273 6.202640 6.500539 10.305278 9.877731 9.266592 3.978384 6.377340 9.766446 0.000000 8.331283 8.166451 2.132071 2.698931 6.100384 6.502238 5.188752 7.690518 7.262488 5.933266 4.098699 6.928705 8.682419 4.723272 2.728902 1.103210 6.645862 4.994917 8.338678 7.303995 5.556308 6.272987 9.528300 9.193110 8.313489 4.422480 6.714180 9.171899 1.816196 0.000000 7.757157 8.174686 2.131838 2.708955 6.093938 6.606581 5.174300 7.601836 6.946322 5.479790 4.095516 6.955604 8.797624 4.717492 2.731266 1.103249 7.033572 5.220313 8.104286 7.129638 4.961016 5.602436 9.527463 9.405499 8.591602 4.412744 6.683072 8.678516 1.816020 1.795863 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8528562 0.3346619 0.2673110</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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 40851 LenC2= 7314 LenP2D= 24505.</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= 190 RedAO= T EigKep= 1.19D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 186 186 186 186 187 MxSgAt= 31 MxSgA2= 31.</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">-782.455609097017</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.339512843201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.116096253816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.685021448089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.345508604888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.759231710615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074210262525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.827084489788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067852779173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.830664963888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003580474100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831315698848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000650734960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831422269695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106570847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831432620737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010351041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831521945666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089324930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831521794969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000150698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831522320629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000525660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831522558630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831522572045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831522574476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831522574595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831522574625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.831522574625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-782.831522575</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.804845096812e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.155483777320e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.429919754801e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129192 IEndB=      129192 NGot=   939524096 MDV=   774765320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765320 LenY=   774728779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.73460381e-01 4.70968434e-01 -5.11242646e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 7 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">0.001607601 -0.018327333 0.027416218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034800876 0.028012498 0.011485126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014335069 0.011025852 0.019352097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020198182 -0.042829692 -0.029693639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008376884 0.020002723 0.007554999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004741772 0.007022755 0.005048415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002911516 -0.000189545 -0.006472851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010077320 0.005358534 -0.016578872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011275582 0.013273204 0.000782232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005990582 -0.016114373 0.001938836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006961490 -0.018129486 -0.007460122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012687466 -0.024877372 -0.016518033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002501133 0.005015626 -0.000940345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009496277 0.016933662 0.007676654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042650142 0.028681113 0.009188397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023323257 -0.004883262 0.002535817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004557519 0.003431894 -0.004249143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003212482 -0.004245787 -0.003195836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003350025 -0.000253928 0.005772367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578462 -0.000202140 -0.013003846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004625470 -0.003612561 -0.000577436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002674151 0.003361185 0.004931013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007763211 -0.004260024 0.002864174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003315035 0.005069909 0.000311378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001503194 -0.003018671 -0.007083650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008224329 -0.003143887 0.000869689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006182896 0.006804701 0.001734731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016852541 -0.004046468 0.000315075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000486794 0.004368074 0.004545998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003971963 -0.003233989 -0.006402383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001243782 -0.006993213 -0.002147060</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042829692</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012773960</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-782.854870269131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.854902406113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032136982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.854902156709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000249404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855339390010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437233301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855339393031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855339733479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855340159470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000425991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855340167501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855340169767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855340170112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855340170089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855340170071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-782.855340170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.792049205500e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.111379508667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408757745201e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129192 IEndB=      129192 NGot=   939524096 MDV=   774765320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765320 LenY=   774728779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-18.804289 -18.758029 -18.757564 -18.755943 -14.062328 -10.026567 -10.021689 -9.968373 -9.950799 -9.948623 -9.928177 -9.926639 -9.922778 -9.907887 -9.892914 -9.891026 -1.002385 -0.972150 -0.925896 -0.924915 -0.884375 -0.782381 -0.735525 -0.682762 -0.671350 -0.656085 -0.615073 -0.587888 -0.566839 -0.533587 -0.514465 -0.491094 -0.482823 -0.462969 -0.442168 -0.432746 -0.430140 -0.421240 -0.403104 -0.402429 -0.385186 -0.380970 -0.374173 -0.364860 -0.360085 -0.348748 -0.335145 -0.328939 -0.321756 -0.309042 -0.305818 -0.298120 -0.290712 -0.288736 -0.268578 -0.254704 -0.229469 -0.221626 -0.216247 -0.209492 -0.092680 -0.035951 0.028698 0.033421 0.039501 0.043964 0.080123 0.084208 0.093263 0.100782 0.109816 0.115511 0.128613 0.136823 0.143193 0.144557 0.154284 0.162194 0.163435 0.171595 0.174399 0.179601 0.181875 0.193682 0.199338 0.201257 0.207081 0.219104 0.224567 0.235206 0.240035 0.249112 0.255220 0.264782 0.276708 0.280720 0.285637 0.303567 0.312679 0.319282 0.322250 0.327351 0.331998 0.351068 0.356514 0.369489 0.374691 0.393156 0.396170 0.410238 0.422862 0.426699 0.443082 0.447497 0.458490 0.466011 0.472437 0.488275 0.495563 0.504012 0.517365 0.522995 0.538420 0.554394 0.587579 0.603641 0.622655 0.638437 0.650818 0.682947 0.702351 0.723291 0.741800 0.759716 0.783963 0.796360 0.806434 0.814277 0.827900 0.834591 0.837376 0.846861 0.855187 0.874888 0.911918 0.928098 0.939209 0.970480 0.974822 0.996377 1.018325 1.030561 1.046177 1.053997 1.063732 1.085060 1.096140 1.105834 1.118433 1.126109 1.160874 1.182058 1.205011 1.234398 1.272256 1.294909 1.347102 1.381377 1.489433 1.553711 1.683980 1.699494 1.740327 1.757401 22.330088 22.451479 22.502325 22.506938 22.564483 22.613131 22.627278 22.667964 22.682181 22.691792 22.719907 31.460000 41.515600 41.533625 41.546520 41.566515</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">29.116254 29.118076 29.117178 29.117064 22.044232 15.956096 15.957087 15.954960 15.958604 15.959768 15.953429 15.956391 15.957300 15.957750 15.955769 15.956701 2.476878 2.448595 2.526053 2.807209 2.124658 1.441791 1.676023 1.432425 1.594763 1.725171 1.529938 1.722446 1.485723 1.493315 1.324027 1.792684 1.494608 1.464422 1.386480 1.381254 1.304715 1.296662 1.822879 1.422335 1.219355 1.808753 1.801126 1.312975 1.305763 1.386282 1.444735 1.532036 1.687307 1.544350 1.996006 1.356428 1.708230 1.346382 1.885482 2.301878 2.420102 2.371234 2.207810 1.754516 1.950360 2.157392 1.750308 1.556923 1.901525 1.468156 1.172740 1.516951 1.171799 1.280575 1.389400 1.452357 1.555404 1.229561 1.442343 1.420332 1.873167 1.705238 1.427532 1.152535 1.498874 1.455169 1.480551 1.501859 1.951774 1.263612 1.542547 1.417613 1.309789 1.557324 1.665189 1.404214 1.571739 1.615657 1.802248 1.609570 1.614908 2.084062 1.845654 1.756363 1.923108 2.163031 1.760696 1.790922 1.891549 1.712957 1.586766 1.823686 2.344241 1.815452 2.353328 2.190111 2.249610 2.349445 2.074441 2.292312 2.617359 1.916557 2.254554 2.191700 2.417694 2.520138 1.970327 2.644417 2.186736 2.248511 2.150322 2.153743 2.156676 2.485227 2.156499 2.599834 2.337956 2.586114 2.604704 2.545082 2.636711 2.528670 2.708818 2.629464 2.846368 2.910788 2.941954 2.834132 2.808442 2.911127 2.949433 2.924842 2.971976 2.887102 2.825667 2.836054 2.663980 2.709878 2.734249 2.851398 2.750623 2.738654 2.909856 2.711264 2.752987 2.829091 2.759010 2.764273 2.964426 3.050977 2.902448 3.427653 3.385201 3.253087 5.100895 5.125632 5.094334 5.247043 57.410593 57.403849 57.410038 57.395147 57.399562 57.407736 57.407195 57.393555 57.378090 57.392473 57.387261 80.073361 105.847969 105.846468 105.843276 105.839892</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.792049205500D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3245.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T19:15:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N 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="31">-0.398757 -0.212276 -0.252820 -0.226217 -0.301202 -0.305104 -0.188933 -0.102518 -0.149127 -0.536070 0.238998 0.062814 -0.773810 -0.339725 0.123827 -0.522484 0.278837 0.284744 0.294232 0.206128 0.255374 0.242696 0.196588 0.264026 0.210347 0.272233 0.327988 0.334492 0.235548 0.238304 0.241865</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-10.02657 -10.02169 -9.96837 -9.95080 -9.94862 -9.92818 -9.92664 -9.92278 -9.90789 -9.89291 -9.89103 -1.00239 -0.97215 -0.92590 -0.92491 -0.88438 -0.78238 -0.73553 -0.68276 -0.67135 -0.65609 -0.61507 -0.58789 -0.56684 -0.53359 -0.51446 -0.49109 -0.48282 -0.46297 -0.44217 -0.43275 -0.43014 -0.42124 -0.40310 -0.40243 -0.38519 -0.38097 -0.37417 -0.36486 -0.36009 -0.34875 -0.33515 -0.32894 -0.32176 -0.30904 -0.30582 -0.29812 -0.29071 -0.28874 -0.26858 -0.25470 -0.22947 -0.22163 -0.21625 -0.20949</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.09268 -0.03595 0.02870 0.03342 0.03950 0.04396 0.08012 0.08421 0.09326 0.10078 0.10982 0.11551 0.12861 0.13682 0.14319 0.14456 0.15428 0.16219 0.16343 0.17159 0.17440 0.17960 0.18188 0.19368 0.19934 0.20126 0.20708 0.21910 0.22457 0.23521 0.24004 0.24911 0.25522 0.26478 0.27671 0.28072 0.28564 0.30357 0.31268 0.31928 0.32225 0.32735 0.33200 0.35107 0.35651 0.36949 0.37469 0.39316 0.39617 0.41024 0.42286 0.42670 0.44308 0.44750 0.45849 0.46601 0.47244 0.48828 0.49556 0.50401 0.51736 0.52299 0.53842 0.55439 0.58758 0.60364 0.62266 0.63844 0.65082 0.68295 0.70235 0.72329 0.74180 0.75972 0.78396 0.79636 0.80643 0.81428 0.82790 0.83459 0.83738 0.84686 0.85519 0.87489 0.91192 0.92810 0.93921 0.97048 0.97482 0.99638 1.01833 1.03056 1.04618 1.05400 1.06373 1.08506 1.09614 1.10583 1.11843 1.12611 1.16087 1.18206 1.20501 1.23440 1.27226 1.29491 1.34710 1.38138 1.48943 1.55371 1.68398 1.69949 1.74033 1.75740 22.33009 22.45148 22.50233 22.50694 22.56448 22.61313 22.62728 22.66796 22.68218 22.69179 22.71991 31.46000 41.51560 41.53363 41.54652 41.56651</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-18.80429 -18.75803 -18.75756 -18.75594 -14.06233 -10.02657 -10.02169 -9.96837 -9.95080 -9.94862 -9.92818 -9.92664 -9.92278 -9.90789 -9.89291 -9.89103 -1.00239 -0.97215 -0.92590 -0.92491 -0.88438 -0.78238 -0.73553 -0.68276 -0.67135 -0.65609 -0.61507 -0.58789 -0.56684 -0.53359 -0.51446 -0.49109 -0.48282 -0.46297 -0.44217 -0.43275 -0.43014 -0.42124 -0.40310 -0.40243 -0.38519 -0.38097 -0.37417 -0.36486 -0.36009 -0.34875 -0.33515 -0.32894 -0.32176 -0.30904 -0.30582 -0.29812 -0.29071 -0.28874 -0.26858 -0.25470 -0.22947 -0.22163 -0.21625 -0.20949 -0.09268 -0.03595 0.02870 0.03342 0.03950 0.04396 0.08012 0.08421 0.09326 0.10078 0.10982 0.11551 0.12861 0.13682 0.14319 0.14456 0.15428 0.16219 0.16343 0.17159 0.17440 0.17960 0.18188 0.19368 0.19934 0.20126 0.20708 0.21910 0.22457 0.23521 0.24004 0.24911 0.25522 0.26478 0.27671 0.28072 0.28564 0.30357 0.31268 0.31928 0.32225 0.32735 0.33200 0.35107 0.35651 0.36949 0.37469 0.39316 0.39617 0.41024 0.42286 0.42670 0.44308 0.44750 0.45849 0.46601 0.47244 0.48828 0.49556 0.50401 0.51736 0.52299 0.53842 0.55439 0.58758 0.60364 0.62266 0.63844 0.65082 0.68295 0.70235 0.72329 0.74180 0.75972 0.78396 0.79636 0.80643 0.81428 0.82790 0.83459 0.83738 0.84686 0.85519 0.87489 0.91192 0.92810 0.93921 0.97048 0.97482 0.99638 1.01833 1.03056 1.04618 1.05400 1.06373 1.08506 1.09614 1.10583 1.11843 1.12611 1.16087 1.18206 1.20501 1.23440 1.27226 1.29491 1.34710 1.38138 1.48943 1.55371 1.68398 1.69949 1.74033 1.75740 22.33009 22.45148 22.50233 22.50694 22.56448 22.61313 22.62728 22.66796 22.68218 22.69179 22.71991 31.46000 41.51560 41.53363 41.54652 41.56651</array>
                        <matrix cols="190"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.13236 0.85943 0.94728 0.91583 1.02137 1.29409 1.11977 0.23894 0.49359 0.40237 1.13253 0.85916 0.97537 0.85707 1.13299 1.15704 1.08289 0.30188 0.35124 0.37709 1.13239 0.85931 0.94839 0.89542 0.96527 1.19417 1.25813 0.16295 0.41526 0.46841 1.13253 0.85916 0.97390 0.86315 1.30459 1.04107 1.02976 0.44888 0.24063 0.36492 1.15916 0.83110 0.83098 0.71563 0.98128 1.03091 1.10868 0.04803 0.23457 0.39104 1.17431 0.81399 0.71953 0.65355 0.87497 0.85355 0.90262 0.04776 0.06488 0.18784 1.17429 0.81405 0.71637 0.63628 0.85030 0.87012 0.91318 -0.01436 0.06773 0.14636 1.17434 0.81409 0.72571 0.55914 0.85743 0.85046 0.90626 0.03835 0.03291 0.12275 1.17447 0.81402 0.73999 0.56654 0.84444 0.87516 0.81206 0.07734 0.10857 0.10871 1.17429 0.81411 0.72575 0.63871 0.86848 0.90278 0.89500 0.13046 0.22182 0.14506 1.17427 0.81398 0.74462 0.41851 0.88713 0.89255 0.84553 -0.09859 -0.09825 0.17318 1.17460 0.81399 0.79532 0.26975 0.82543 0.86875 0.76704 0.06186 0.16091 0.16584 1.17425 0.81430 0.72567 0.71419 0.89731 0.92591 0.88438 0.18828 0.25884 0.17859 1.17439 0.81404 0.75701 0.54197 0.87168 0.91187 0.79997 0.09984 0.14966 0.20394 1.17460 0.81380 0.80003 0.26743 0.85562 0.84052 0.75681 0.05854 0.12064 0.17224 1.17437 0.81432 0.75128 0.66941 0.72853 0.92325 0.97584 0.09466 0.16597 0.20272 0.51061 0.21747 0.51254 0.21987 0.51120 0.21144 0.51646 0.28734 0.51299 0.21893 0.50971 0.26025 0.51099 0.28501 0.50919 0.24578 0.51060 0.27789 0.50946 0.20619 0.48855 0.18081 0.49094 0.17633 0.51342 0.25689 0.50999 0.24921 0.50999 0.24838</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N 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="31">-0.425040 -0.227268 -0.299688 -0.258582 -0.331379 -0.293001 -0.174314 -0.081433 -0.121307 -0.516450 0.247078 0.096505 -0.761729 -0.324373 0.139764 -0.500363 0.271922 0.267598 0.277365 0.196199 0.268075 0.230036 0.204009 0.245027 0.211512 0.284353 0.330643 0.332724 0.229695 0.240798 0.241625</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">7.13576955e-01 5.32429379e-01 -3.93425469e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8137 1.3533 -1.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4741</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.5844 -98.8472 -96.2969</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.7584 8.6347 3.5453</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9918 -6.2710 -3.7207 13.7584 8.6347 3.5453</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">74.3954 32.6675 -27.7769 19.1903 -38.3106 -9.6760 12.3586 17.4670 -3.2353 -3.2461</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2978.3540 -1246.6028 -394.0931 112.4022 -5.7509 93.8682 17.2347 1.1191 -10.3858 -851.1198 -693.9721 -281.1252 -39.9402 55.2740 -20.7564</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-782.8553402</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.545E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.285E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.4286253,-4.6623716,-2.7662537,10.2290393,6.4196929,2.6358585</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.713577 0.5324294 -0.3934255</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.73528533"
                        y3="-2.34193529"
                        z3="1.35650248">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031661 -0.000033755 -0.000026821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014617 -0.000000438 0.000011661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014324 -0.000018190 -0.000001604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001873 0.000004206 -0.000011222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013537 -0.000025274 0.000041546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012324 0.000015392 0.000013070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007026 -0.000004248 -0.000028905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014536 0.000017241 0.000015518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000415 -0.000010414 0.000010339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007749 0.000010246 0.000015928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005011 -0.000009395 0.000013592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020121 -0.000004164 -0.000005812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011025 0.000010513 -0.000018388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020135 0.000008973 -0.000011310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006757 0.000004699 -0.000012640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024619 0.000023381 -0.000007505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015701 0.000005218 0.000009965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002389 0.000006532 0.000004545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010544 0.000000834 0.000000541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002108 -0.000005791 -0.000006849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006796 -0.000009678 -0.000013373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001937 -0.000010658 -0.000007875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005084 0.000004481 0.000001851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004455 0.000008296 0.000008220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007909 0.000008599 0.000008008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000233 -0.000002854 0.000008193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004316 -0.000003534 0.000016471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011253 0.000016755 0.000001827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004060 -0.000002541 -0.000007074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000149 0.000000580 -0.000009948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004492 -0.000005010 -0.000011952</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26974625"
                        y3="2.50774543"
                        z3="0.58622009"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.62052244"
                        y3="0.26357221"
                        z3="0.21068119"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.56441187"
                        y3="-1.61909401"
                        z3="-0.68571664"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.02007122"
                        y3="2.24152589"
                        z3="0.74199379"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.29613692"
                        y3="0.53227121"
                        z3="-0.52613294"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06658387"
                        y3="-0.42414612"
                        z3="-0.35747838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5626079"
                        y3="-0.32909574"
                        z3="-0.17323403"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.00142243"
                        y3="-1.72694989"
                        z3="0.24195929"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.55293577"
                        y3="-1.47167438"
                        z3="0.68345713"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.22505768"
                        y3="0.27419972"
                        z3="0.01094237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.24995115"
                        y3="1.81406777"
                        z3="0.31432555"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6013875"
                        y3="-0.38618722"
                        z3="-1.30909251"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.21147221"
                        y3="1.53578311"
                        z3="0.54528222"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48343704"
                        y3="-0.46039835"
                        z3="-0.19642927"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.91041196"
                        y3="-0.43844273"
                        z3="0.03118266"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.36329491"
                        y3="0.88818133"
                        z3="-1.57491065"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09236404"
                        y3="-0.96334124"
                        z3="-1.31098968"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.04174622"
                        y3="0.10810606"
                        z3="0.72321023"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.01528257"
                        y3="-2.40582649"
                        z3="-0.64092116"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.06862419"
                        y3="-2.38044512"
                        z3="0.68740866"/>
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                        id="a22"
                        x3="-0.5608942"
                        y3="-1.04490491"
                        z3="1.70486085"/>
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                        id="a23"
                        x3="-4.4496627"
                        y3="-1.04842246"
                        z3="-1.04621908"/>
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                        id="a24"
                        x3="-4.01664573"
                        y3="0.61653297"
                        z3="-1.51319391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.15259937"
                        y3="-0.77281273"
                        z3="-2.24454583"/>
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                        id="a26"
                        x3="2.13397756"
                        y3="2.03801908"
                        z3="0.84612404"/>
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                        id="a27"
                        x3="0.03741889"
                        y3="3.14517864"
                        z3="1.22331773"/>
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                        id="a28"
                        x3="-3.66390184"
                        y3="-2.52842068"
                        z3="1.06643486"/>
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                        id="a29"
                        x3="5.66896574"
                        y3="0.26964052"
                        z3="0.394204"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.07158264"
                        y3="-0.68209717"
                        z3="-1.03264478"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.92556719"
                        y3="-1.37192942"
                        z3="0.61900174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1219999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO4/c1-5-8(13)3-6-7(11(15)16-2)4-12-10(14)9(5)6/h4-6,8-9,12-13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,14,8,7,11,9,6,12,15,5,1,2,4,3/CRV:4.3,7.3,10.3,11.3,14.1,15.1/rA:31OO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s7s9;s7;s2s5s6;s8;s5s11;s3s4s11;s3;s6;s7;s8;s9;s10;s10;s13;s13;s13;s14;s5;s1;s16;s16;s16;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178920</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.73529"
                        y3="-2.34194"
                        z3="1.3565"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.26975"
                        y3="2.50775"
                        z3="0.58622"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.62052"
                        y3="0.26357"
                        z3="0.21068"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.56441"
                        y3="-1.61909"
                        z3="-0.68572"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.02007"
                        y3="2.24153"
                        z3="0.74199"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.29614"
                        y3="0.53227"
                        z3="-0.52613"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06658"
                        y3="-0.42415"
                        z3="-0.35748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.56261"
                        y3="-0.3291"
                        z3="-0.17323"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.00142"
                        y3="-1.72695"
                        z3="0.24196"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.55294"
                        y3="-1.47167"
                        z3="0.68346"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.22506"
                        y3="0.2742"
                        z3="0.01094"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.24995"
                        y3="1.81407"
                        z3="0.31433"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.60139"
                        y3="-0.38619"
                        z3="-1.30909"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.21147"
                        y3="1.53578"
                        z3="0.54528"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48344"
                        y3="-0.4604"
                        z3="-0.19643"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.91041"
                        y3="-0.43844"
                        z3="0.03118"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3633"
                        y3="0.88818"
                        z3="-1.57491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09236"
                        y3="-0.96334"
                        z3="-1.31099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.04175"
                        y3="0.10811"
                        z3="0.72321"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.01528"
                        y3="-2.40583"
                        z3="-0.64092"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.06862"
                        y3="-2.38044"
                        z3="0.68741"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.56089"
                        y3="-1.0449"
                        z3="1.70486"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.44966"
                        y3="-1.04842"
                        z3="-1.04622"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.01665"
                        y3="0.61653"
                        z3="-1.51319"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.1526"
                        y3="-0.77281"
                        z3="-2.24455"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.13398"
                        y3="2.03802"
                        z3="0.84612"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.03742"
                        y3="3.14518"
                        z3="1.22332"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.6639"
                        y3="-2.52842"
                        z3="1.06644"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.66897"
                        y3="0.26964"
                        z3="0.3942"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.07158"
                        y3="-0.6821"
                        z3="-1.03265"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.92557"
                        y3="-1.37193"
                        z3="0.6190"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1219999999999</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/C11H15NO4/c1-5-8(13)3-6-7(11(15)16-2)4-12-10(14)9(5)6/h4-6,8-9,12-13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,14,8,7,11,9,6,12,15,5,1,2,4,3/CRV:4.3,7.3,10.3,11.3,14.1,15.1/rA:31OO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s7s9;s7;s2s5s6;s8;s5s11;s3s4s11;s3;s6;s7;s8;s9;s10;s10;s13;s13;s13;s14;s5;s1;s16;s16;s16;/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-16434.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=000178920-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178920</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 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="31">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 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="31">0 0 0 0 2 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="31">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">0.000124 0.000039 0.095159 0.030813</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">-8.645747e-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">1140.5615334200</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-2.735285"
                                 y3="-2.341935"
                                 z3="1.356502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.269746"
                                 y3="2.507745"
                                 z3="0.58622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.620522"
                                 y3="0.263572"
                                 z3="0.210681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.564412"
                                 y3="-1.619094"
                                 z3="-0.685717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.020071"
                                 y3="2.241526"
                                 z3="0.741994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.296137"
                                 y3="0.532271"
                                 z3="-0.526133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.066584"
                                 y3="-0.424146"
                                 z3="-0.357478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.562608"
                                 y3="-0.329096"
                                 z3="-0.173234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.001422"
                                 y3="-1.72695"
                                 z3="0.241959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.552936"
                                 y3="-1.471674"
                                 z3="0.683457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.225058"
                                 y3="0.2742"
                                 z3="0.010942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.249951"
                                 y3="1.814068"
                                 z3="0.314326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.601388"
                                 y3="-0.386187"
                                 z3="-1.309093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.211472"
                                 y3="1.535783"
                                 z3="0.545282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.483437"
                                 y3="-0.460398"
                                 z3="-0.196429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.910412"
                                 y3="-0.438443"
                                 z3="0.031183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.363295"
                                 y3="0.888181"
                                 z3="-1.574911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.092364"
                                 y3="-0.963341"
                                 z3="-1.31099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.041746"
                                 y3="0.108106"
                                 z3="0.72321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.015283"
                                 y3="-2.405826"
                                 z3="-0.640921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.068624"
                                 y3="-2.380445"
                                 z3="0.687409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.560894"
                                 y3="-1.044905"
                                 z3="1.704861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.449663"
                                 y3="-1.048422"
                                 z3="-1.046219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.016646"
                                 y3="0.616533"
                                 z3="-1.513194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.152599"
                                 y3="-0.772813"
                                 z3="-2.244546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.133978"
                                 y3="2.038019"
                                 z3="0.846124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.037419"
                                 y3="3.145179"
                                 z3="1.223318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.663902"
                                 y3="-2.528421"
                                 z3="1.066435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.668966"
                                 y3="0.269641"
                                 z3="0.394204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.071583"
                                 y3="-0.682097"
                                 z3="-1.032645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.925567"
                                 y3="-1.371929"
                                 z3="0.619002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1219999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO4/c1-5-8(13)3-6-7(11(15)16-2)4-12-10(14)9(5)6/h4-6,8-9,12-13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,14,8,7,11,9,6,12,15,5,1,2,4,3/CRV:4.3,7.3,10.3,11.3,14.1,15.1/rA:31OO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s7s9;s7;s2s5s6;s8;s5s11;s3s4s11;s3;s6;s7;s8;s9;s10;s10;s13;s13;s13;s14;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.932490 0.000000 6.964040 6.314475 0.000000 5.725377 6.482107 2.337377 0.000000 5.383096 2.310498 4.142203 4.839051 0.000000 3.725120 2.467335 4.978818 4.422406 2.502419 0.000000 3.706428 3.786882 3.793483 2.908227 2.884815 1.566837 0.000000 2.534054 2.951306 6.223322 5.311597 3.757123 1.571763 2.504619 0.000000 1.469343 4.257130 5.964010 4.660371 4.481659 2.488267 2.408365 1.562469 0.000000 2.443970 4.335051 4.544485 3.407965 3.757608 2.455861 1.554799 2.465398 1.535643 0.000000 4.933458 4.187281 2.403800 2.421521 2.420083 2.590651 1.513856 3.839831 3.803701 2.581010 0.000000 4.534833 1.262971 5.112366 5.228389 1.406619 1.533463 2.619405 2.560065 3.620601 3.379081 2.930683 0.000000 3.417672 3.706794 7.408636 6.318682 4.922073 2.602071 3.660854 1.540292 2.600634 3.800210 5.047097 3.606365 0.000000 5.592107 3.614591 2.744813 3.646787 1.398644 2.905696 2.507932 4.270564 4.589131 3.489560 1.370144 2.487848 5.504207 0.000000 5.760802 5.658194 1.408131 1.260371 3.774812 3.921642 2.555359 5.047806 4.680844 3.319102 1.471786 4.401392 6.186164 2.480478 0.000000 7.989771 7.780923 1.479480 2.722425 5.621648 6.306674 4.992169 7.476615 7.034069 5.598321 3.753679 6.565367 8.616833 4.224219 2.437724 0.000000 4.572657 2.848706 5.330751 4.743836 3.018823 1.109557 2.210386 2.210161 3.247635 3.365386 3.097010 2.106972 2.589157 3.397651 4.303048 6.610512 0.000000 4.124516 4.607321 4.033447 2.632869 3.806723 2.186502 1.106879 2.957301 2.716374 2.156996 2.135886 3.486755 3.738571 3.308137 2.685596 5.028969 2.369964 0.000000 2.549054 2.524484 6.683762 6.033018 3.731830 2.188133 3.209792 1.106495 2.163633 2.948128 4.329033 2.507593 2.165128 4.489965 5.629972 8.000902 2.950775 3.886980 0.000000 2.124190 5.070878 6.293903 4.646995 5.258612 3.027005 2.793711 2.197977 1.113796 2.182905 4.255264 4.393829 2.653512 5.230230 4.921458 7.231015 3.485385 2.640442 3.038805 0.000000 2.882893 5.419651 4.453546 2.948574 4.622548 3.437902 2.221976 3.445594 2.215981 1.101007 2.973565 4.412683 4.629479 4.082051 3.209217 5.257843 4.225210 2.449969 3.983537 2.471391 0.000000 2.555703 4.097909 4.629139 3.976442 3.473509 2.829382 2.209734 2.836632 2.163421 1.107006 2.792673 3.253016 4.331562 3.338541 3.636551 5.753624 3.890703 3.086868 2.906493 3.077344 1.793089 0.000000 3.222629 4.479198 8.272183 7.046480 5.830951 3.565642 4.480565 2.200116 2.848453 4.284321 5.921940 4.503675 1.107803 6.423351 7.009693 9.441603 3.681795 4.550533 2.539816 2.816561 5.019429 4.763505 0.000000 4.316199 3.322030 7.837261 6.999505 4.901179 2.895265 4.245195 2.191788 3.554378 4.602518 5.469519 3.525411 1.104330 5.693467 6.718983 9.120879 2.667934 4.406910 2.492074 3.728400 5.523944 5.005844 1.782595 0.000000 3.950170 4.422073 7.278558 5.985846 5.298254 2.846513 3.634017 2.198933 2.901429 3.977418 5.034614 4.106075 1.107232 5.670791 6.004772 8.384682 2.531585 3.381954 3.097722 2.555745 4.642964 4.731679 1.787267 1.792131 0.000000 6.569186 4.436325 2.400471 3.988269 2.126232 3.989493 3.514739 5.357261 5.625081 4.423111 2.152840 3.432774 6.589094 1.092595 2.729675 3.808619 4.406184 4.222498 5.525196 6.259028 4.879928 4.183800 7.513415 6.739227 6.738020 0.000000 6.149313 2.476939 4.708261 5.720875 1.023993 3.415588 3.905101 4.558627 5.371925 4.685648 3.335096 2.062873 5.667854 2.104350 4.582453 6.165192 3.858254 4.827595 4.353754 6.205049 5.551639 4.259890 6.547594 5.506178 6.128047 2.400758 0.000000 0.990578 5.247594 7.847953 6.533667 6.035670 4.184545 4.404112 2.754389 2.021375 3.307793 5.733296 5.024942 3.199407 6.368565 6.607671 8.885866 4.893125 4.712872 2.730596 2.376560 3.754638 3.498152 2.696502 4.082848 3.782352 7.383517 6.775996 0.000000 8.853123 8.250402 2.056658 3.791016 5.993271 7.030552 5.826054 8.272804 7.927446 6.467450 4.460407 7.089644 9.448322 4.636291 3.321054 1.099350 7.328895 5.960404 8.718420 8.202273 6.202641 6.500539 10.305278 9.877732 9.266592 3.978383 6.377340 9.766446 0.000000 8.331283 8.166451 2.132071 2.698931 6.100384 6.502238 5.188752 7.690518 7.262488 5.933267 4.098699 6.928706 8.682420 4.723272 2.728902 1.103210 6.645862 4.994917 8.338678 7.303996 5.556309 6.272987 9.528300 9.193110 8.313489 4.422480 6.714180 9.171900 1.816197 0.000000 7.757156 8.174685 2.131838 2.708955 6.093938 6.606581 5.174300 7.601836 6.946321 5.479790 4.095515 6.955604 8.797625 4.717491 2.731266 1.103248 7.033572 5.220313 8.104285 7.129639 4.961016 5.602436 9.527463 9.405499 8.591601 4.412743 6.683072 8.678516 1.816020 1.795864 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15NO4</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="2.744432"
                                 y3="-2.151735"
                                 z3="-1.414446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.198861"
                                 y3="2.62503"
                                 z3="-0.31248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.65555"
                                 y3="0.267131"
                                 z3="-0.115534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.571737"
                                 y3="-1.656064"
                                 z3="0.652581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.085946"
                                 y3="2.333951"
                                 z3="-0.495044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.254131"
                                 y3="0.562133"
                                 z3="0.656892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.040582"
                                 y3="-0.399698"
                                 z3="0.417812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.535246"
                                 y3="-0.25256"
                                 z3="0.250128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.997746"
                                 y3="-1.627057"
                                 z3="-0.262864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.546547"
                                 y3="-1.364845"
                                 z3="-0.691192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.261118"
                                 y3="0.301897"
                                 z3="0.093621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.189619"
                                 y3="1.898119"
                                 z3="-0.093101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.571719"
                                 y3="-0.371629"
                                 z3="1.383285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.266373"
                                 y3="1.597485"
                                 z3="-0.352157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.508079"
                                 y3="-0.465151"
                                 z3="0.244891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.934465"
                                 y3="-0.465987"
                                 z3="0.010062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.312704"
                                 y3="0.845642"
                                 z3="1.728018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.112264"
                                 y3="-1.00603"
                                 z3="1.331147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.009725"
                                 y3="0.253165"
                                 z3="-0.612104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.020124"
                                 y3="-2.365091"
                                 z3="0.571011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.060303"
                                 y3="-2.280906"
                                 z3="-0.760345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.550416"
                                 y3="-0.868352"
                                 z3="-1.680606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.431247"
                                 y3="-1.000553"
                                 z3="1.078498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.970239"
                                 y3="0.621024"
                                 z3="1.657814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.126665"
                                 y3="-0.829123"
                                 z3="2.288045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.196016"
                                 y3="2.104642"
                                 z3="-0.621079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.116518"
                                 y3="3.268354"
                                 z3="-0.912799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.675137"
                                 y3="-2.343096"
                                 z3="-1.134418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.70332"
                                 y3="0.253401"
                                 z3="-0.30603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.094588"
                                 y3="-0.785192"
                                 z3="1.053874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.933006"
                                 y3="-1.356685"
                                 z3="-0.640946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1219999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO4/c1-5-8(13)3-6-7(11(15)16-2)4-12-10(14)9(5)6/h4-6,8-9,12-13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,14,8,7,11,9,6,12,15,5,1,2,4,3/CRV:4.3,7.3,10.3,11.3,14.1,15.1/rA:31OO1OO1NCCCCCC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s8;s7s9;s7;s2s5s6;s8;s5s11;s3s4s11;s3;s6;s7;s8;s9;s10;s10;s13;s13;s13;s14;s5;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8528562 0.3346619 0.2673110</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= 8001 NPrTT= 40851 LenC2= 7314 LenP2D= 24505.</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= 190 RedAO= T EigKep= 1.19D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 186 186 187 187 187 MxSgAt= 31 MxSgA2= 31.</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">-782.487484379464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.579050977917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091566598453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.642878056223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063827078307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.110353805905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.532524250318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.822147032165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.711793226260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.848175315446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026028283281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.854360171499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006184856053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.854933778406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000573606907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.854957184665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023406259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.854962220649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005035983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855249885460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000287664812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855250090131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855250030599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855250422197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000391598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855250460103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855250462173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855250462384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855250462424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.855250462400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-782.855250462</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">7.792052955416e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.111380138508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408758059084e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242933.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129508 IEndB=      129508 NGot=   939524096 MDV=   774765004</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765004 LenY=   774728463</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523592 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=168122611.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 2.82D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 1.57D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 4.77D-01 5.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 2.67D-04 1.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 2.85D-08 2.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 2.23D-12 1.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 9.62D-16 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 445 with 96 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 139.61 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">182.106 14.197 142.028 1.976 -9.652 94.695</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.206 58.673 308.325 -9.155 -44.855 166.349</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">PT1862.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T19:23:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.80429 -18.75803 -18.75756 -18.75594 -14.06233 -10.02656 -10.02169 -9.96836 -9.95080 -9.94862 -9.92817 -9.92663 -9.92277 -9.90788 -9.89290 -9.89102 -1.00238 -0.97215 -0.92589 -0.92491 -0.88437 -0.78237 -0.73552 -0.68276 -0.67135 -0.65608 -0.61507 -0.58789 -0.56684 -0.53358 -0.51446 -0.49109 -0.48282 -0.46297 -0.44217 -0.43274 -0.43013 -0.42124 -0.40310 -0.40243 -0.38518 -0.38097 -0.37417 -0.36486 -0.36008 -0.34875 -0.33514 -0.32894 -0.32176 -0.30904 -0.30582 -0.29812 -0.29071 -0.28874 -0.26858 -0.25470 -0.22947 -0.22162 -0.21625 -0.20949</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.09268 -0.03595 0.02870 0.03343 0.03950 0.04397 0.08014 0.08421 0.09327 0.10079 0.10982 0.11551 0.12861 0.13683 0.14319 0.14456 0.15429 0.16220 0.16344 0.17160 0.17440 0.17961 0.18188 0.19369 0.19934 0.20126 0.20709 0.21911 0.22458 0.23521 0.24005 0.24911 0.25522 0.26479 0.27672 0.28073 0.28565 0.30358 0.31269 0.31928 0.32226 0.32736 0.33202 0.35108 0.35654 0.36951 0.37471 0.39317 0.39617 0.41023 0.42286 0.42671 0.44310 0.44751 0.45849 0.46601 0.47244 0.48829 0.49556 0.50402 0.51737 0.52300 0.53845 0.55440 0.58758 0.60365 0.62266 0.63845 0.65081 0.68295 0.70236 0.72329 0.74180 0.75973 0.78397 0.79636 0.80644 0.81428 0.82791 0.83459 0.83738 0.84687 0.85519 0.87489 0.91193 0.92811 0.93922 0.97049 0.97482 0.99638 1.01833 1.03057 1.04618 1.05400 1.06373 1.08506 1.09615 1.10584 1.11843 1.12611 1.16088 1.18206 1.20502 1.23442 1.27226 1.29492 1.34709 1.38139 1.48944 1.55371 1.68398 1.69950 1.74033 1.75740 22.33010 22.45148 22.50233 22.50694 22.56449 22.61314 22.62729 22.66797 22.68219 22.69180 22.71992 31.46000 41.51560 41.53363 41.54652 41.56652</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N 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="31">-0.425065 -0.227270 -0.299708 -0.258579 -0.331368 -0.292889 -0.174364 -0.081180 -0.121405 -0.516336 0.247176 0.096430 -0.761804 -0.324465 0.139710 -0.500361 0.271918 0.267607 0.277294 0.196208 0.268068 0.229994 0.204002 0.245024 0.211511 0.284364 0.330650 0.332720 0.229692 0.240798 0.241628</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.092345 -0.227270 -0.299708 -0.258579 -0.000719 -0.020971 0.093244 0.196114 0.074803 -0.018274 0.247176 0.096430 -0.101267 -0.040101 0.139710 0.211757</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">-7.23111598e-01 4.92622146e-01 4.26502183e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82105539e+02 1.41974542e+01 1.42028431e+02 1.97615680e+00 -9.65196678e+00 9.46950540e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-15.5643 -11.2678 -0.0008 -0.0003 0.0007 3.5294 9.4248 51.5874 63.1992</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">-13.5910 51.5610 63.1672 84.5198 103.6619 106.0256 138.6205 177.2949 189.7315 223.1997 238.9936 265.9793 289.6748 306.1461 309.0246 347.5642 372.7787 399.4391 460.3435 488.4779 508.8139 515.9350 555.3270 596.0855 623.4309 664.0022 714.8218 722.3135 754.8224 787.5295 837.7636 866.0593 896.8372 916.5426 940.6760 977.2064 982.5078 1012.6594 1028.8981 1049.3111 1057.6738 1079.1916 1110.3150 1113.4538 1118.1584 1145.5134 1147.6994 1169.6062 1216.9914 1227.3894 1236.8876 1246.3360 1257.8081 1277.9032 1280.1734 1302.1283 1327.1199 1339.5378 1357.9507 1381.3946 1386.9518 1390.2385 1426.1903 1433.9043 1450.4226 1465.8664 1468.8501 1474.7934 1480.5347 1602.4012 1623.0811 1669.2524 2936.1523 2965.0592 2975.4500 3001.2167 3001.4607 3011.8973 3018.2720 3052.9815 3079.5256 3101.7085 3101.9394 3143.3698 3181.6638 3523.5861 3559.7541</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.8914 3.5142 4.1947 1.5822 3.3251 4.3563 3.4362 4.6637 3.2233 1.5314 1.5363 3.9379 2.0653 2.0110 4.3198 4.0308 4.6036 4.4050 4.5116 4.4623 3.4974 3.5995 4.0111 3.9363 5.4722 3.2024 2.0013 2.8944 5.9771 4.2297 2.4290 2.7677 3.6423 1.4711 2.5678 2.2409 1.7322 3.6111 2.3820 2.7683 1.9268 2.9511 2.9125 1.2594 2.0430 1.4393 2.0314 1.8331 1.4341 1.5213 1.5512 1.3622 1.3616 1.4409 2.9777 1.2896 1.3621 1.6637 1.4578 2.2369 1.3380 1.3767 1.2506 1.9572 1.0503 1.0540 1.0508 1.0947 1.0450 9.3953 7.4777 6.3262 1.0845 1.0372 1.0824 1.0618 1.0452 1.0729 1.0824 1.0979 1.0987 1.1044 1.1006 1.1046 1.0943 1.0772 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0004 0.0055 0.0099 0.0067 0.0211 0.0289 0.0389 0.0864 0.0684 0.0449 0.0517 0.1641 0.1021 0.1110 0.2431 0.2869 0.3769 0.4141 0.5633 0.6273 0.5335 0.5645 0.7288 0.8240 1.2531 0.8319 0.6025 0.8897 2.0065 1.5456 1.0044 1.2231 1.7261 0.7281 1.3387 1.2608 0.9852 2.1818 1.4857 1.7959 1.2700 2.0250 2.1155 0.9199 1.5049 1.1128 1.5765 1.4774 1.2514 1.3503 1.3982 1.2467 1.2692 1.3863 2.8752 1.2883 1.4135 1.7589 1.5839 2.5150 1.5165 1.5678 1.4987 2.3710 1.3018 1.3344 1.3358 1.4028 1.3496 14.2136 11.6065 10.3857 5.5085 5.3724 5.6460 5.6350 5.5478 5.7342 5.8097 6.0290 6.1389 6.2600 6.2395 6.4303 6.5264 7.8801 7.9598</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.3545 2.1028 1.1805 5.9191 1.3151 2.4376 7.4965 0.6299 0.7306 1.7731 1.5089 34.2908 54.5780 69.5969 19.1126 1.7059 4.3220 0.7448 8.0286 6.3161 3.3671 2.1489 25.4807 6.8070 4.8273 11.8156 114.6863 6.4897 13.1648 14.3541 3.6705 14.1539 4.0212 11.0506 11.2658 13.8410 22.1063 59.9020 14.4720 130.3281 14.6850 104.1587 15.0839 0.0721 26.4496 56.2787 57.7345 4.0652 51.0352 259.6881 200.0743 13.5768 36.3554 27.9126 20.1744 31.4234 11.9447 52.9299 23.0778 4.2825 9.7136 3.3873 13.0440 100.5906 13.6408 9.5773 13.0060 9.4065 15.1374 277.9052 341.2773 124.0467 46.1960 40.6074 9.3289 14.6362 32.1603 15.5472 13.3926 47.3230 21.0263 28.0212 15.6985 17.6944 0.6320 49.4243 3.2330</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 8 7 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="8091">0.06 0.17 -0.10 0.01 -0.06 -0.14 0.00 0.00 0.06 0.01 0.00 0.04 0.00 -0.03 -0.07 -0.01 0.01 0.00 0.01 0.00 -0.03 0.01 -0.01 0.11 0.03 0.04 -0.06 0.04 0.06 -0.07 0.00 -0.01 -0.01 0.01 -0.03 -0.08 -0.16 -0.15 0.26 0.00 -0.01 -0.03 0.00 0.00 0.03 0.00 0.01 0.09 -0.08 0.07 -0.01 0.02 -0.04 -0.05 0.15 0.05 0.23 0.02 -0.05 -0.14 0.04 0.06 -0.13 0.05 0.11 -0.04 -0.15 -0.18 0.34 -0.14 -0.19 0.38 -0.31 -0.18 0.16 0.00 -0.01 -0.02 0.01 -0.05 -0.11 0.06 0.15 -0.10 -0.01 0.01 0.11 0.02 0.01 0.09 -0.02 0.01 0.09 -0.07 0.06 -0.10 0.01 0.00 0.01 0.03 -0.07 -0.17 -0.01 0.08 0.26 0.01 0.00 0.02 0.02 0.00 0.02 0.00 0.01 0.05 0.00 -0.01 -0.01 -0.02 0.01 -0.04 -0.04 0.01 0.03 0.01 0.01 0.05 0.01 0.00 0.01 0.01 -0.06 -0.02 0.01 0.01 0.03 0.01 0.02 0.07 0.03 -0.07 -0.16 0.05 0.01 0.02 0.01 0.02 0.05 0.01 0.01 0.00 0.03 -0.03 -0.07 -0.04 0.01 0.05 -0.08 0.02 0.03 -0.01 -0.07 -0.04 0.03 -0.07 0.01 0.00 -0.07 -0.03 0.01 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