<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148746</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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="-0.9619"
                        y3="-2.1538"
                        z3="-0.1089"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8094"
                        y3="0.6353"
                        z3="2.9912"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.9273"
                        y3="0.0470"
                        z3="-0.0907"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5705"
                        y3="-0.3155"
                        z3="-0.1788"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4198"
                        y3="0.6482"
                        z3="-0.3878"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2846"
                        y3="1.4102"
                        z3="-0.2169"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9312"
                        y3="-0.9182"
                        z3="0.1198"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8371"
                        y3="0.3527"
                        z3="-0.4888"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0612"
                        y3="1.9880"
                        z3="-0.5112"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2791"
                        y3="2.3677"
                        z3="-0.4268"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1903"
                        y3="-1.7433"
                        z3="-0.0471"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5585"
                        y3="-2.3291"
                        z3="0.2502"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6365"
                        y3="1.7764"
                        z3="-0.1293"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2731"
                        y3="-0.5307"
                        z3="0.2040"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2826"
                        y3="-2.7234"
                        z3="0.1738"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6222"
                        y3="0.8121"
                        z3="0.0797"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.6553"
                        y3="0.3457"
                        z3="0.6402"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.3759"
                        y3="0.0739"
                        z3="-1.7442"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.0146"
                        y3="0.0590"
                        z3="0.5136"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.7351"
                        y3="-0.2126"
                        z3="-1.8709"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5544"
                        y3="-0.2202"
                        z3="-0.7420"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.1312"
                        y3="0.6305"
                        z3="1.9709"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8108"
                        y3="2.7599"
                        z3="-0.6739"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.5319"
                        y3="3.4214"
                        z3="-0.5263"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3452"
                        y3="-3.0586"
                        z3="0.4121"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.9346"
                        y3="2.8186"
                        z3="-0.2232"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.0567"
                        y3="-1.2668"
                        z3="0.3666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.0131"
                        y3="-3.7691"
                        z3="0.2713"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.6649"
                        y3="1.1093"
                        z3="0.1455"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7524"
                        y3="0.0742"
                        z3="-2.6353"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6746"
                        y3="0.0463"
                        z3="1.3770"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.1555"
                        y3="-0.4304"
                        z3="-2.8484"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.6126"
                        y3="-0.4437"
                        z3="-0.8410"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.0567"
                        y3="0.8527"
                        z3="2.0586"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <formula concise="C 20 H 12 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H12O2/c21-12-15-4-1-2-7-16(15)17-10-8-13-5-3-6-14-9-11-18(22)20(17)19(13)14/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,16,19,13,14,18,10,12,9,15,22,6,7,17,8,5,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;s6s9;s1s4;s7;s6;s7;s11s12;s13s14;s8;s8;s17;s18;s19s20;s2s17;s9;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/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-16677.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=000148746.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">000148746</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 22 4 6 7 5 11 8 9 10 13 12 14 17 18 10 23 24 15 15 25 16 26 16 27 28 29 19 22 20 30 21 31 21 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2247 1.2251 1.4072 1.4149 1.4085 1.3975 1.4834 1.4513 1.3924 1.4042 1.4034 1.4651 1.3993 1.3943 1.3943 1.3956 1.0882 1.0882 1.4841 1.3376 1.085 1.3947 1.0881 1.393 1.0873 1.0843 1.0862 1.395 1.4583 1.3948 1.0876 1.3949 1.0868 1.3949 1.0861 1.0861 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 6 3 3 5 4 4 8 3 3 10 3 3 12 5 5 17 5 5 10 6 6 9 1 1 4 7 7 15 6 6 16 7 7 16 11 11 12 13 13 14 8 8 19 8 8 20 17 17 21 18 18 21 19 19 20 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 7 7 5 11 11 8 9 9 10 13 13 12 14 14 17 18 18 10 23 23 9 24 24 4 15 15 15 25 25 16 26 26 16 27 27 12 28 28 14 29 29 19 22 22 20 30 30 21 31 31 21 32 32 20 33 33 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">119.0853 121.3377 119.577 120.9956 119.3095 119.695 124.195 119.6215 116.1835 119.3054 119.2824 121.4122 119.4669 120.1829 120.3502 121.1803 118.7346 120.085 120.2487 121.2227 118.5286 120.7436 120.5032 118.7531 124.0051 118.5934 117.4015 121.4284 118.4438 120.1278 120.6486 120.5634 118.788 120.1271 120.8396 119.0333 121.056 117.8633 121.0807 120.1819 119.89 119.9282 119.9571 121.8029 118.2399 119.9614 121.0732 118.9654 119.9935 121.4695 118.537 119.9972 120.0075 119.9953 120.0057 120.0184 119.9759 124.1774 118.2441 117.5784</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 5 5 4 4 9 9 4 4 8 8 3 3 13 13 3 3 10 10 3 3 14 14 3 3 12 12 5 5 18 18 5 5 17 17 5 5 23 23 1 1 4 4 7 7 25 25 6 6 26 26 7 7 27 27 8 8 22 22 8 8 19 19 8 8 30 30 17 17 31 31 18 18 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">5 11 5 11 10 13 10 13 12 14 12 14 8 9 8 9 1 15 1 15 17 18 17 18 10 23 10 23 9 24 9 24 16 26 16 26 15 25 15 25 16 27 16 27 19 22 19 22 20 30 20 30 6 24 6 24 12 28 12 28 11 28 11 28 14 29 14 29 13 29 13 29 21 31 21 31 2 34 2 34 21 32 21 32 20 33 20 33 19 33 19 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-0.0025 -179.9958 179.9994 0.0061 -0.0052 179.9811 179.9929 -0.0208 -0.0047 -179.9774 179.9972 0.0245 -179.961 0.0064 0.0323 179.9997 179.9493 -0.0005 -0.0441 -179.9939 90.0235 -90.0321 -89.945 89.9995 -0.0025 -179.9694 179.9675 0.0006 0.0091 179.9816 -179.9769 -0.0044 0.0039 -179.9897 179.9899 -0.0037 -0.0028 -179.9934 179.9699 -0.0208 -0.0111 179.9803 -179.9836 0.0078 179.963 -0.1202 0.0192 179.9361 -179.9554 0.1037 -0.0103 -179.9513 -0.0053 -179.9783 179.9625 -0.0105 -179.9594 0.0367 -0.0069 179.9893 0.0085 -179.9875 179.999 0.003 0.0096 179.9985 -179.9967 -0.0078 -0.006 -179.9949 -179.9975 0.0136 -0.0112 179.9667 -179.931 0.0469 -179.949 -0.0752 -0.0307 179.8431 -0.0067 -179.9678 179.9355 -0.0256 -0.0058 179.9854 -179.9843 0.0069 0.0147 -179.9765 179.9759 -0.0154</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">199</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 64044 LenC2= 10983 LenP2D= 36238.</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= 244 RedAO= T EigKep= 2.36D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 12 out of a maximum of 199</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="96">0.00162 0.01163 0.01313 0.01644 0.01728 0.01798 0.01880 0.01941 0.01968 0.01972 0.01996 0.02001 0.02040 0.02051 0.02089 0.02100 0.02110 0.02136 0.02141 0.02147 0.02155 0.02156 0.02158 0.02160 0.02162 0.02170 0.02211 0.02264 0.02314 0.03827 0.07174 0.13861 0.14523 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16025 0.16095 0.21353 0.21945 0.22144 0.22279 0.22481 0.22570 0.23029 0.23967 0.24313 0.24517 0.24651 0.24863 0.24966 0.24988 0.25106 0.26906 0.30091 0.33269 0.33761 0.35030 0.35032 0.35036 0.35100 0.35125 0.35168 0.35254 0.35266 0.35294 0.35333 0.35415 0.35516 0.36351 0.37259 0.38309 0.40167 0.41063 0.42321 0.42790 0.43271 0.43672 0.45210 0.45397 0.45694 0.45846 0.46042 0.46319 0.46525 0.46539 0.47741 0.48427 0.56046 0.77053 0.91289</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.04438298D-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">0.00177433 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.41702 2.38571 2.72543 2.72590 2.72759 2.68420 2.83884 2.84291 2.70654 2.70211 2.71069 2.75204 2.66420 2.69831 2.67990 2.63799 2.06939 2.07151 2.78594 2.59505 2.07345 2.64283 2.07135 2.68897 2.07191 2.06900 2.06850 2.68768 2.80382 2.66360 2.06958 2.65502 2.07044 2.68000 2.07086 2.06968 2.11115 2.10045 2.10997 2.07277 2.08814 2.08121 2.11337 2.16404 2.08011 2.03681 2.07076 2.09068 2.12174 2.07847 2.09069 2.11402 2.13429 2.07060 2.07224 2.12221 2.06372 2.09719 2.10439 2.08086 2.09791 2.13800 2.10312 2.04191 2.12145 2.05932 2.10237 2.10488 2.07551 2.10279 2.11463 2.07947 2.08909 2.13118 2.02152 2.13026 2.09271 2.09972 2.09075 2.09562 2.10622 2.08073 2.10729 2.08124 2.09459 2.10478 2.05525 2.12314 2.10211 2.08683 2.09425 2.08415 2.10197 2.09706 2.17040 2.09874 2.01400 0.01724 -3.09182 -3.12219 0.05194 0.00368 -3.13972 -3.14003 -0.00024 -0.00478 3.13637 3.13894 -0.00309 3.04124 -0.02633 -0.13350 3.08211 3.04819 -0.07430 -0.06038 3.10031 1.88996 -1.37130 -1.32397 1.69796 0.01498 -3.13815 -3.05793 0.07213 -0.01540 3.13280 3.12803 -0.00696 0.00250 -3.13896 -3.14095 0.00078 -0.01913 3.13190 3.12291 -0.00924 0.00428 -3.13904 -3.13776 0.00210 3.04227 -0.13742 0.02045 3.12394 -3.04638 0.10744 -0.02013 3.13369 0.00625 3.14117 -3.12359 0.01133 -3.07007 0.04915 0.05283 -3.11113 -0.00660 -3.12444 3.12532 0.00748 -0.00140 3.14100 3.14006 -0.00073 -0.00203 3.13876 3.14130 -0.00110 -0.00948 3.12510 -3.11352 0.02106 3.09895 -0.05318 -0.08042 3.05064 0.00871 -3.13202 3.13798 -0.00275 -0.00224 3.13632 -3.13654 0.00201 0.00270 -3.13587 -3.13977 0.00485</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">-0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="189">0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00020 -0.00051 -0.00022 -0.00053 -0.00007 -0.00004 -0.00005 -0.00002 0.00005 0.00007 0.00003 0.00005 0.00064 0.00035 0.00096 0.00066 0.00088 0.00072 0.00057 0.00041 -0.00257 -0.00238 -0.00229 -0.00210 -0.00024 -0.00005 -0.00051 -0.00033 0.00018 0.00007 0.00015 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00022 0.00011 0.00020 0.00009 -0.00005 -0.00004 -0.00003 -0.00002 0.00020 0.00038 0.00000 0.00019 -0.00025 -0.00014 -0.00006 0.00005 -0.00003 0.00008 -0.00022 -0.00011 -0.00063 -0.00046 -0.00048 -0.00031 0.00001 -0.00017 0.00012 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 0.00005 -0.00013 -0.00013 0.00017 0.00023 0.00036 0.00041 0.00006 0.00004 -0.00005 -0.00007 -0.00005 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.41699 2.38572 2.72541 2.72590 2.72760 2.68418 2.83884 2.84293 2.70654 2.70211 2.71070 2.75204 2.66419 2.69837 2.67987 2.63801 2.06939 2.07151 2.78595 2.59505 2.07345 2.64282 2.07135 2.68898 2.07191 2.06900 2.06849 2.68765 2.80379 2.66363 2.06957 2.65504 2.07045 2.67996 2.07086 2.06968 2.11113 2.10044 2.10998 2.07276 2.08815 2.08124 2.11333 2.16405 2.08012 2.03682 2.07076 2.09069 2.12173 2.07846 2.09069 2.11404 2.13434 2.07058 2.07224 2.12220 2.06372 2.09721 2.10439 2.08085 2.09793 2.13796 2.10316 2.04190 2.12146 2.05933 2.10236 2.10488 2.07549 2.10281 2.11464 2.07947 2.08908 2.13119 2.02151 2.13026 2.09271 2.09973 2.09074 2.09560 2.10626 2.08071 2.10730 2.08126 2.09457 2.10480 2.05521 2.12315 2.10211 2.08682 2.09425 2.08414 2.10198 2.09706 2.17039 2.09872 2.01403 0.01699 -3.09239 -3.12245 0.05135 0.00361 -3.13974 -3.14009 -0.00025 -0.00475 3.13643 3.13896 -0.00304 3.04190 -0.02591 -0.13251 3.08287 3.04921 -0.07345 -0.05970 3.10083 1.88734 -1.37362 -1.32636 1.69587 0.01468 -3.13827 -3.05844 0.07180 -0.01519 3.13290 3.12819 -0.00690 0.00247 -3.13899 -3.14093 0.00079 -0.01888 3.13201 3.12313 -0.00916 0.00423 -3.13909 -3.13778 0.00209 3.04247 -0.13700 0.02035 3.12407 -3.04662 0.10727 -0.02008 3.13381 0.00623 3.14126 -3.12380 0.01123 -3.07083 0.04863 0.05223 -3.11150 -0.00655 -3.12463 3.12551 0.00743 -0.00137 3.14102 3.14009 -0.00071 -0.00202 3.13878 3.14131 -0.00108 -0.00941 3.12516 -3.11368 0.02089 3.09930 -0.05273 -0.07985 3.05131 0.00873 -3.13203 3.13794 -0.00283 -0.00224 3.13628 -3.13653 0.00199 0.00264 -3.13588 -3.13978 0.00488</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">0.000031 0.000005 0.009310 0.001774</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.963340e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 22 4 6 7 5 11 8 9 10 13 12 14 17 18 10 23 24 15 15 25 16 26 16 27 28 29 19 22 20 30 21 31 21 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.279 1.2625 1.4422 1.4425 1.4434 1.4204 1.5023 1.5044 1.4322 1.4299 1.4344 1.4563 1.4098 1.4279 1.4181 1.396 1.0951 1.0962 1.4743 1.3732 1.0972 1.3985 1.0961 1.4229 1.0964 1.0949 1.0946 1.4223 1.4837 1.4095 1.0952 1.405 1.0956 1.4182 1.0959 1.0952 1.1172</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 6 3 3 5 4 4 8 3 3 10 3 3 12 5 5 17 5 5 10 6 6 9 1 1 4 7 7 15 6 6 16 7 7 16 11 11 12 13 13 14 8 8 19 8 8 20 17 17 21 18 18 21 19 19 20 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 7 7 5 11 11 8 9 9 10 13 13 12 14 14 17 18 18 10 23 23 9 24 24 4 15 15 15 25 25 16 26 26 16 27 27 12 28 28 14 29 29 19 22 22 20 30 30 21 31 31 21 32 32 20 33 33 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">120.3467 120.8923 118.7609 119.6416 119.2445 121.0871 123.9906 119.1815 116.7008 118.6458 119.7872 121.5669 119.0877 119.7878 121.1245 122.2857 118.6364 118.7306 121.5937 118.2426 120.1604 120.5726 119.2248 120.2015 122.4984 120.4996 116.9929 121.5501 117.9906 120.457 120.6008 118.918 120.4812 121.1592 119.1449 119.6958 122.1074 115.8246 122.055 119.9036 120.305 119.7914 120.07 120.6774 119.2172 120.739 119.2461 120.0112 120.595 117.7571 121.6467 120.442 119.5666 119.9914 119.413 120.4341 120.1527 124.3549 120.2489 115.3935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 5 5 4 4 9 9 4 4 8 8 3 3 13 13 3 3 10 10 3 3 14 14 3 3 12 12 5 5 18 18 5 5 17 17 5 5 23 23 1 1 4 4 7 7 25 25 6 6 26 26 7 7 27 27 8 8 22 22 8 8 19 19 8 8 30 30 17 17 31 31 18 18 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">5 11 5 11 10 13 10 13 12 14 12 14 8 9 8 9 1 15 1 15 17 18 17 18 10 23 10 23 9 24 9 24 16 26 16 26 15 25 15 25 16 27 16 27 19 22 19 22 20 30 20 30 6 24 6 24 12 28 12 28 11 28 11 28 14 29 14 29 13 29 13 29 21 31 21 31 2 34 2 34 21 32 21 32 20 33 20 33 19 33 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">0.9877 -177.1482 -178.8884 2.9757 0.2107 -179.8925 -179.9106 -0.0138 -0.2739 179.7008 179.8481 -0.1772 174.2504 -1.5087 -7.6488 176.592 174.6487 -4.2572 -3.4595 177.6347 108.2865 -78.5696 -75.8578 97.286 0.8581 -179.8025 -175.2065 4.1329 -0.8822 179.4963 179.2229 -0.3986 0.1433 -179.8491 -179.963 0.0446 -1.0962 179.4449 178.9294 -0.5295 0.2453 -179.8537 -179.7805 0.1205 174.3094 -7.8738 1.1718 178.9886 -174.5447 6.1561 -1.1535 179.5473 0.3582 179.976 -178.9688 0.649 -175.9022 2.8162 3.0268 -178.2548 -0.3782 -179.017 179.0675 0.4287 -0.0803 179.966 179.912 -0.0417 -0.1162 179.8377 179.9834 -0.0628 -0.5431 179.055 -178.3918 1.2064 177.5569 -3.0467 -4.6078 174.7885 0.4989 -179.4514 179.7928 -0.1575 -0.1283 179.6977 -179.7106 0.1154 0.1546 -179.6719 -179.8954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.9619"
                                 y3="-2.1538"
                                 z3="-0.1089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.8094"
                                 y3="0.6353"
                                 z3="2.9912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.9273"
                                 y3="0.0470"
                                 z3="-0.0907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.5705"
                                 y3="-0.3155"
                                 z3="-0.1788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4198"
                                 y3="0.6482"
                                 z3="-0.3878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.2846"
                                 y3="1.4102"
                                 z3="-0.2169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.9312"
                                 y3="-0.9182"
                                 z3="0.1198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8371"
                                 y3="0.3527"
                                 z3="-0.4888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0612"
                                 y3="1.9880"
                                 z3="-0.5112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2791"
                                 y3="2.3677"
                                 z3="-0.4268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1903"
                                 y3="-1.7433"
                                 z3="-0.0471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5585"
                                 y3="-2.3291"
                                 z3="0.2502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.6365"
                                 y3="1.7764"
                                 z3="-0.1293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.2731"
                                 y3="-0.5307"
                                 z3="0.2040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.2826"
                                 y3="-2.7234"
                                 z3="0.1738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.6222"
                                 y3="0.8121"
                                 z3="0.0797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.6553"
                                 y3="0.3457"
                                 z3="0.6402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.3759"
                                 y3="0.0739"
                                 z3="-1.7442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0146"
                                 y3="0.0590"
                                 z3="0.5136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.7351"
                                 y3="-0.2126"
                                 z3="-1.8709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.5544"
                                 y3="-0.2202"
                                 z3="-0.7420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.1312"
                                 y3="0.6305"
                                 z3="1.9709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8108"
                                 y3="2.7599"
                                 z3="-0.6739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.5319"
                                 y3="3.4214"
                                 z3="-0.5263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3452"
                                 y3="-3.0586"
                                 z3="0.4121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.9346"
                                 y3="2.8186"
                                 z3="-0.2232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.0567"
                                 y3="-1.2668"
                                 z3="0.3666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.0131"
                                 y3="-3.7691"
                                 z3="0.2713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.6649"
                                 y3="1.1093"
                                 z3="0.1455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.7524"
                                 y3="0.0742"
                                 z3="-2.6353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.6746"
                                 y3="0.0463"
                                 z3="1.3770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.1555"
                                 y3="-0.4304"
                                 z3="-2.8484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.6126"
                                 y3="-0.4437"
                                 z3="-0.8410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.0567"
                                 y3="0.8527"
                                 z3="2.0586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12O2/c21-12-15-4-1-2-7-16(15)17-10-8-13-5-3-6-14-9-11-18(22)20(17)19(13)14/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,16,19,13,14,18,10,12,9,15,22,6,7,17,8,5,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;s6s9;s1s4;s7;s6;s7;s11s12;s13s14;s8;s8;s17;s18;s19s20;s2s17;s9;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.561026 0.000000 3.631987 5.681596 0.000000 2.394260 4.730396 1.407151 0.000000 2.867553 4.138598 2.441022 1.397531 0.000000 4.822191 6.069696 1.414887 2.432618 2.814894 0.000000 4.090873 6.603998 1.408452 2.454651 3.733694 2.439858 0.000000 2.681947 3.624311 3.797716 2.517763 1.451296 4.263877 4.972149 0.000000 4.257653 4.652871 2.810415 2.411565 1.392439 2.433771 4.218841 2.414235 0.000000 5.056392 5.603549 2.432853 2.786248 2.417532 1.404242 3.718245 3.711438 1.395600 0.000000 1.224702 4.887454 2.494843 1.483412 2.491500 3.789391 2.867260 2.949350 3.768453 4.269658 0.000000 3.543007 6.716777 2.482031 2.861952 4.259299 3.778302 1.465110 5.201872 5.106849 4.914786 2.457625 0.000000 6.049146 7.251845 2.431806 3.711988 4.218202 1.403357 2.796492 5.667139 3.723387 2.448566 4.926595 4.261600 0.000000 5.489771 7.699990 2.433796 3.728551 4.874766 2.810406 1.399265 6.212480 5.063745 4.214578 4.266463 2.485202 2.416414 0.000000 2.332840 5.996922 2.856696 2.535625 3.818540 4.271218 2.445311 4.431022 4.946950 5.126405 1.484086 1.337621 5.087329 3.708360 0.000000 6.325686 7.983531 2.806582 4.213618 5.066279 2.431063 2.419716 6.500523 4.864786 3.721928 5.117410 3.762322 1.394690 1.392994 4.864313 0.000000 3.110668 2.373777 4.650125 3.393189 2.479062 5.125465 5.751282 1.394325 3.279059 4.550437 3.596351 5.872850 6.498137 6.997219 5.014375 7.313938 0.000000 3.104231 4.788226 4.610023 3.359075 2.448667 5.083169 5.711748 1.394297 3.246830 4.511772 3.573198 5.839550 6.454097 6.954871 4.988811 7.269453 2.416051 0.000000 3.821383 2.814806 5.972562 4.652183 3.752634 6.483771 7.025250 2.415072 4.516705 5.851300 4.609106 6.998432 7.867790 8.314419 5.993125 8.680423 1.394963 2.789842 0.000000 3.816221 5.021541 5.941320 4.627308 3.732529 6.450270 6.992876 2.414988 4.493213 5.821132 4.591084 6.970512 7.831333 8.278748 5.971786 8.642876 2.789855 1.394833 2.416139 0.000000 4.128642 4.208763 6.519818 5.156634 4.239634 7.050238 7.567305 2.788556 5.011812 6.389546 5.031391 7.485003 8.452967 8.883472 6.416796 9.270967 2.416051 2.415939 1.394944 1.394893 0.000000 3.666764 1.225149 4.589345 3.579848 2.914218 4.989358 5.608292 2.492748 3.505499 4.516301 3.885436 5.806318 6.244221 6.744285 5.111971 7.015556 1.458271 3.764525 2.448986 4.247675 3.735695 0.000000 4.948384 4.684153 3.898351 3.407521 2.166567 3.407644 5.306689 2.623388 1.088210 2.140692 4.655522 6.172849 4.587193 6.119215 5.930219 5.820595 3.310196 3.287807 4.355382 4.338213 4.785413 3.643181 0.000000 6.121774 6.243560 3.425298 3.874205 3.393958 2.169611 4.605173 4.557246 2.143089 1.088160 5.357579 5.892802 2.700551 4.864834 6.189577 4.089699 5.324781 5.287716 6.568926 6.538746 7.095832 5.238648 2.438772 0.000000 4.431841 7.627303 3.450797 3.946229 5.343728 4.635805 2.199579 6.269356 6.158264 5.866622 3.448807 1.085025 4.873930 2.700848 2.103203 4.089442 6.902702 6.869729 7.993522 7.965077 8.473024 6.784561 7.232335 6.794045 0.000000 6.979508 7.783361 3.424701 4.598013 4.868113 2.169362 3.884345 6.282016 4.091364 2.701193 5.904382 5.349446 1.088054 3.393360 6.156661 2.142565 7.091366 7.047640 8.446777 8.409958 9.031422 6.811445 4.767116 2.495637 5.940747 0.000000 6.102165 8.507763 3.424666 4.618271 5.850504 3.897607 2.167990 7.132949 6.128389 5.301824 4.907143 2.717174 3.394695 1.087341 4.050023 2.143112 7.883524 7.841970 9.168852 9.133099 9.731270 7.605224 7.191975 5.933018 2.478276 4.277554 0.000000 2.579607 6.434913 3.940739 3.510817 4.690432 5.355390 3.439432 5.068592 5.908522 6.182104 2.209580 2.112417 6.147786 4.595581 1.084262 5.835213 5.524928 5.506016 6.323830 6.307386 6.679710 5.668487 6.844549 7.253179 2.441992 7.223398 4.756184 0.000000 7.391009 8.951896 3.892804 5.299824 6.125406 3.412961 3.403606 7.566689 5.830231 4.598515 6.176218 4.635006 2.152892 2.151774 5.821936 1.086223 8.369799 8.324511 9.743272 9.704292 10.343564 8.021254 6.732799 4.783180 4.777392 2.459997 2.462650 6.741947 0.000000 3.459996 5.752355 4.473916 3.403252 2.675174 4.891924 5.523725 2.166148 3.321835 4.396317 3.711626 5.717151 6.182052 6.688361 4.992878 6.967872 3.408495 1.087571 3.877287 2.144216 3.394475 4.655109 3.456398 5.141814 6.714656 6.759580 7.561318 5.555832 7.988781 0.000000 4.564261 2.536047 6.763078 5.482927 4.645441 7.268508 7.769106 3.409765 5.349669 6.639965 5.375684 7.696099 8.621866 9.042687 6.678859 9.418064 2.170274 3.876425 1.086840 3.390950 2.139073 2.676358 5.147695 7.316727 8.653822 9.185021 9.871339 6.937563 10.466701 4.963727 0.000000 4.546872 6.086759 6.695766 5.429092 4.601455 7.196352 7.698667 3.399402 5.298533 6.574830 5.334507 7.634408 8.542759 8.964848 6.630571 9.336252 3.875985 2.154194 3.400354 1.086130 2.154118 5.333756 5.108178 7.250864 8.590623 9.104801 9.792876 6.898831 10.381444 2.464736 4.283773 0.000000 5.008934 4.869079 7.593012 6.219781 5.325674 8.135860 8.610738 3.874622 6.069594 7.454600 5.999407 8.456496 9.538407 9.941160 7.332846 10.352577 3.400401 3.399986 2.154357 2.153859 1.086067 4.602264 5.774795 8.129078 9.415420 10.108081 10.768925 7.496359 11.426592 4.288225 2.457533 2.480519 0.000000 3.707571 1.997239 3.764691 3.003070 2.536205 4.080808 4.774765 2.710769 2.980570 3.732077 3.567660 5.144301 5.259872 5.810345 4.670470 6.013950 2.196458 4.099769 3.430183 4.873362 4.607427 1.100734 3.341322 4.469986 6.114405 5.829618 6.687960 5.370247 6.993261 4.808613 3.768827 5.943699 5.553788 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5886780 0.2062705 0.1892376</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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">21  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">22  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="244">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="244">1.13245 0.85917 0.97178 0.85635 1.11679 1.31077 0.97171 0.22034 0.39384 0.34968 1.13248 0.85919 0.97562 0.84869 1.26286 0.96285 1.16118 0.36577 0.34930 0.27264 1.17421 0.81358 0.75032 0.44324 0.93725 0.93250 0.79394 -0.01369 -0.05512 0.19903 1.17426 0.81360 0.74726 0.47783 0.92966 0.91525 0.79925 -0.16070 0.03083 0.21884 1.17428 0.81361 0.75770 0.42764 0.94263 0.94092 0.75195 -0.23156 -0.04009 0.22627 1.17426 0.81372 0.75848 0.39509 0.94068 0.93231 0.78401 -0.10976 -0.33965 0.19332 1.17428 0.81377 0.75349 0.43459 0.93368 0.91839 0.78378 -0.21513 -0.21219 0.19200 1.17428 0.81363 0.75744 0.43766 0.91551 0.77777 0.94201 -0.15838 0.16858 -0.10647 1.17434 0.81391 0.75165 0.54713 0.94012 0.93360 0.76575 0.15463 0.07971 0.23288 1.17437 0.81389 0.75526 0.56950 0.93547 0.94685 0.73789 0.14684 0.16877 0.22996 1.17446 0.81365 0.78524 0.34948 0.88435 0.92948 0.72103 0.08116 0.12752 0.16412 1.17439 0.81388 0.75837 0.53278 0.96537 0.91595 0.74043 0.16774 0.08600 0.23508 1.17435 0.81393 0.75421 0.55519 0.92716 0.94941 0.75037 0.08769 0.20812 0.23625 1.17436 0.81392 0.75539 0.55614 0.93920 0.94290 0.74628 0.11188 0.17397 0.23828 1.17437 0.81393 0.75474 0.55272 0.93073 0.93989 0.75778 0.01028 0.18617 0.23298 1.17435 0.81409 0.75341 0.52899 0.94944 0.92392 0.76027 0.14085 -0.03198 0.23233 1.17427 0.81373 0.75563 0.42723 0.92787 0.81125 0.91439 -0.14039 0.20428 -0.11406 1.17433 0.81395 0.75341 0.52856 0.92674 0.77905 0.93242 0.09468 0.21772 0.15947 1.17436 0.81393 0.75585 0.55693 0.93249 0.74011 0.95168 0.11598 0.19816 0.13542 1.17440 0.81407 0.75989 0.51594 0.92392 0.74806 0.94460 0.00538 0.22382 0.11817 1.17437 0.81411 0.75489 0.52780 0.94169 0.76858 0.91898 0.13924 0.23340 -0.04218 1.17452 0.81378 0.79269 0.50292 0.95065 0.68741 0.89613 0.17492 0.16943 0.09937 0.51730 0.21385 0.51847 0.23135 0.51999 0.23796 0.51882 0.23070 0.51892 0.22877 0.51513 0.22224 0.51951 0.23994 0.51942 0.22905 0.51438 0.20934 0.52023 0.24387 0.52003 0.24501 0.52235 0.29244</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.8023 1.8991 -3.5239</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2519</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.8604 -117.4000 -135.3178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2442 13.6787 -3.7833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.6657 2.1260 -15.7918 -1.2442 13.6787 -3.7833</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.1574 15.3358 -54.5152 47.2245 -13.3226 -31.5977 10.5491 -13.4041 2.1848 -1.2792</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4944.0523 -1397.2489 -1040.7705 77.1899 150.1665 -32.5965 -29.8627 151.2012 -11.7121 -1165.5371 -1224.2547 -438.7927 -19.5110 -7.9456 34.0733</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.931282"
                                 y3="-2.282699"
                                 z3="0.107919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.162538"
                                 y3="1.086832"
                                 z3="2.979728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.985961"
                                 y3="0.015002"
                                 z3="-0.082204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.60454"
                                 y3="-0.398386"
                                 z3="-0.111089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.419099"
                                 y3="0.579519"
                                 z3="-0.227109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.329464"
                                 y3="1.414398"
                                 z3="-0.149012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.048659"
                                 y3="-0.957279"
                                 z3="0.010964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.878637"
                                 y3="0.253882"
                                 z3="-0.391228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.058787"
                                 y3="1.96466"
                                 z3="-0.280638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.274686"
                                 y3="2.375589"
                                 z3="-0.239306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.271981"
                                 y3="-1.85704"
                                 z3="0.024884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.709811"
                                 y3="-2.371835"
                                 z3="0.082179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.70742"
                                 y3="1.812002"
                                 z3="-0.121698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.391277"
                                 y3="-0.527623"
                                 z3="0.031102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.404633"
                                 y3="-2.798797"
                                 z3="0.085059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.723043"
                                 y3="0.854577"
                                 z3="-0.033786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.828288"
                                 y3="0.459437"
                                 z3="0.655081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.34845"
                                 y3="-0.13497"
                                 z3="-1.671541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.213766"
                                 y3="0.250137"
                                 z3="0.411232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.72378"
                                 y3="-0.339177"
                                 z3="-1.902841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.664154"
                                 y3="-0.148333"
                                 z3="-0.858545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.382741"
                                 y3="0.845027"
                                 z3="2.01678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.860445"
                                 y3="2.705677"
                                 z3="-0.366808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.524648"
                                 y3="3.442045"
                                 z3="-0.282198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.531974"
                                 y3="-3.095864"
                                 z3="0.143201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.952182"
                                 y3="2.879309"
                                 z3="-0.170742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.190233"
                                 y3="-1.27534"
                                 z3="0.099682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.140224"
                                 y3="-3.859006"
                                 z3="0.154218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.772995"
                                 y3="1.163372"
                                 z3="-0.013851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.62806"
                                 y3="-0.287666"
                                 z3="-2.482174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.907542"
                                 y3="0.403608"
                                 z3="1.245217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.064806"
                                 y3="-0.648238"
                                 z3="-2.897363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.73118"
                                 y3="-0.313539"
                                 z3="-1.042085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.276376"
                                 y3="0.904419"
                                 z3="2.159969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12O2/c21-12-15-4-1-2-7-16(15)17-10-8-13-5-3-6-14-9-11-18(22)20(17)19(13)14/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,16,19,13,14,18,10,12,9,15,22,6,7,17,8,5,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;s6s9;s1s4;s7;s6;s7;s11s12;s13s14;s8;s8;s17;s18;s19s20;s2s17;s9;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.957775 0.000000 3.718317 6.085334 0.000000 2.440768 5.094104 1.442237 0.000000 2.926920 4.250603 2.474669 1.420420 0.000000 4.936294 6.329171 1.442486 2.502596 2.873625 0.000000 4.195958 7.181289 1.443377 2.510174 3.800495 2.483482 0.000000 2.753338 3.702101 3.884286 2.582653 1.504402 4.371908 5.089883 0.000000 4.353422 4.586266 2.832232 2.460231 1.432238 2.454355 4.275392 2.500169 0.000000 5.165898 5.631343 2.470418 2.856654 2.468790 1.429895 3.783863 3.803704 1.395966 0.000000 1.279032 5.403092 2.540420 1.502250 2.545174 3.868563 2.918853 3.042088 3.848135 4.357793 0.000000 3.642274 7.405582 2.499594 2.892061 4.312333 3.812305 1.456317 5.307763 5.157709 4.970007 2.492250 0.000000 6.191676 7.572387 2.488813 3.809697 4.307933 1.434433 2.849645 5.805551 3.772650 2.499932 5.028478 4.305958 0.000000 5.604982 8.268070 2.468365 3.791609 4.942889 2.838126 1.409835 6.332530 5.109964 4.267892 4.328508 2.496208 2.442304 0.000000 2.392358 6.658549 2.878087 2.537834 3.851813 4.319852 2.469717 4.508388 4.996585 5.186171 1.474255 1.373242 5.158008 3.752491 0.000000 6.467918 8.444974 2.863363 4.305573 5.153120 2.460873 2.467466 6.638582 4.915192 3.774504 5.212318 3.804772 1.398527 1.422939 4.936914 0.000000 3.378954 2.430911 4.890614 3.620385 2.568438 5.306687 6.079513 1.427884 3.288070 4.615838 3.921082 6.246187 6.719249 7.313396 5.372024 7.592975 0.000000 3.128511 4.877483 4.619048 3.350305 2.513817 5.157666 5.712775 1.418144 3.403764 4.634794 3.565115 5.802163 6.547234 6.962549 4.926180 7.325807 2.448823 0.000000 4.157158 2.898673 6.223776 4.889732 3.862056 6.669576 7.372983 2.469167 4.547760 5.921473 4.971056 7.410731 8.091269 8.648479 6.400688 8.968274 1.422258 2.822349 0.000000 3.952022 5.117418 6.003441 4.684894 3.817459 6.541613 7.064745 2.457894 4.622919 5.926378 4.688938 7.033000 7.938689 8.344447 6.025122 8.733111 2.825359 1.409515 2.437686 0.000000 4.407256 4.302653 6.697269 5.327321 4.353042 7.201129 7.803712 2.852940 5.099816 6.482550 5.297694 7.759142 8.629549 9.106930 6.689210 9.476577 2.455779 2.454308 1.404978 1.418195 0.000000 3.941212 1.262466 4.917340 3.872693 2.993564 5.217252 6.063968 2.530233 3.454341 4.561723 4.279763 6.326529 6.526730 7.191273 5.599393 7.395747 1.483717 3.816449 2.506857 4.308614 3.802513 0.000000 5.011414 4.372595 3.927182 3.441915 2.175971 3.448240 5.370386 2.654922 1.095074 2.164255 4.717435 6.223298 4.660916 6.180061 5.969422 5.891758 3.156304 3.462045 4.228449 4.453001 4.780730 3.385394 0.000000 6.241512 6.177127 3.463730 3.952820 3.460526 2.185593 4.665040 4.664613 2.165626 1.096197 5.453785 5.944626 2.728974 4.906524 6.252791 4.121459 5.359337 5.452173 6.602917 6.668592 7.178040 5.224700 2.497612 0.000000 4.536863 8.387927 3.481156 3.988849 5.408931 4.676952 2.196503 6.386009 6.219494 5.931143 3.489446 1.097221 4.918139 2.710504 2.148769 4.129886 7.304458 6.829316 8.441804 8.026927 8.767436 7.350154 7.294609 6.852340 0.000000 7.111413 7.984841 3.475359 4.685462 4.939667 2.186241 3.945729 6.398432 4.115402 2.725330 6.001262 5.402034 1.096111 3.441036 6.228671 2.170834 7.246554 7.143965 8.598486 8.501718 9.158654 7.003914 4.819749 2.494397 5.998152 0.000000 6.203852 9.145671 3.459107 4.673548 5.917085 3.934531 2.166881 7.249029 6.180166 5.364299 4.953097 2.712029 3.432116 1.096409 4.080674 2.184634 8.222810 7.827478 9.532017 9.184014 9.964802 8.094514 7.257879 5.986323 2.462930 4.343617 0.000000 2.603464 7.138528 3.972293 3.511871 4.719894 5.414336 3.476013 5.130973 5.961696 6.248449 2.185965 2.163439 6.231128 4.656460 1.094869 5.923665 5.886332 5.419658 6.753986 6.346591 6.963160 6.165091 6.882529 7.324178 2.510572 7.308735 4.804256 0.000000 7.539068 9.423965 3.957910 5.400136 6.223213 3.455313 3.452503 7.714729 5.892616 4.664235 6.275789 4.678675 2.167706 2.184176 5.898402 1.094601 8.655926 8.389964 10.037434 9.798707 10.553111 8.410757 6.819517 4.828334 4.815384 2.506873 2.509943 6.834844 0.000000 3.342789 5.837486 4.348863 3.258651 2.701651 4.899251 5.341892 2.174424 3.518856 4.533135 3.515456 5.453144 6.200629 6.527369 4.700393 6.901871 3.441087 1.095173 3.917514 2.174931 3.445788 4.700333 3.744877 5.356324 6.434634 6.819938 7.357349 5.231485 7.935599 0.000000 4.931566 2.553500 7.030892 5.732871 4.727030 7.439075 8.165570 3.445960 5.317475 6.656760 5.781627 8.190227 8.835701 9.423869 7.172512 9.725605 2.162100 3.917460 1.095632 3.444313 2.188536 2.676711 4.927183 7.275862 9.202509 9.307457 10.300300 7.479014 10.781297 5.012615 0.000000 4.639198 6.193929 6.706474 5.443211 4.682823 7.259104 7.691246 3.445848 5.451851 6.687225 5.367351 7.598940 8.611887 8.949626 6.590487 9.364017 3.921197 2.170706 3.431628 1.095853 2.183094 5.404442 5.283974 7.403479 8.540900 9.173340 9.748399 6.834730 10.410519 2.498025 4.356323 0.000000 5.314049 4.973322 7.783545 6.404318 5.447930 8.292003 8.866165 3.948122 6.160035 7.547053 6.289576 8.760758 9.718652 10.181439 7.639816 10.567494 3.450310 3.445426 2.175409 2.184311 1.095228 4.680915 5.770244 8.205417 9.744344 10.233329 11.022973 7.824172 11.644078 4.348577 2.534645 2.516124 0.000000 3.806274 2.064676 4.057246 3.223794 2.557074 4.312024 5.175912 2.700837 2.926294 3.798523 3.818593 5.562440 5.555892 6.221343 5.020644 6.388119 2.207063 4.112194 3.480578 4.903340 4.657978 1.117173 3.130835 4.499940 6.571898 6.055595 7.128335 5.705542 7.381475 4.805647 3.777956 5.980192 5.619773 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5674851 0.1955165 0.1753907</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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 64044 LenC2= 10883 LenP2D= 35727.</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= 244 RedAO= T EigKep= 2.46D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34.</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">-918.257478288774</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.275221779301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017743490527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.036561035330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.238660743972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.389872491773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353311456443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.474845893064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084973401291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.547053015113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072207122049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.553296521751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006243506638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.555928953972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002632432221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556483957365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000555003393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556518631045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034673680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556527340037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008708992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317072970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000210267067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317246634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317521908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317818936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317889952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317897321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317898078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317898188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317898198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.556317898208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-918.556317898</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.155746002455e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.409431213539e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.940093779543e+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=454274089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   939524096 MDV=   492602948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602948 LenY=   492542971</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=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.88937356e+00 7.47147766e-01 -1.38642695e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071480274 -0.020812580 -0.004316189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033019258 0.000241647 0.047191238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003231591 0.002620377 -0.001077339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009380811 -0.013889167 -0.000088255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006687322 -0.001960943 0.002759302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002753886 0.006889106 -0.000335485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012324913 -0.026973710 0.004409189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002042553 -0.010977836 -0.008101495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017147676 0.026552712 -0.002351572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015146096 0.012111346 -0.003374435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058399500 -0.000529178 0.006026655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027689978 0.016421203 0.000679143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022408058 0.006077125 0.001444919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177701 -0.012787228 0.001379499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021776767 0.001151700 -0.002510051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006570850 0.018939621 -0.001638798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006632696 0.002915477 0.009513388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002507571 0.001514288 -0.013133325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019150771 -0.003646103 -0.003293139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001491982 -0.000875130 -0.010631458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011598543 -0.002128308 0.004112406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027448395 0.001455822 -0.022535765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005467834 0.000441076 -0.000325711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003905968 0.004653869 -0.000043564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008030272 -0.003687383 0.001246859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000902867 0.005840213 -0.000752451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002020075 -0.006103238 0.000942446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006289741 -0.005572530 0.000127669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005561464 0.001994265 0.000332465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005389450 -0.000129590 -0.002294397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001517598 0.001384873 0.007877957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002220212 -0.001392006 -0.006120854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006336344 -0.001570487 -0.000486595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011998206 0.001830698 -0.004632257</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071480274</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014275288</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">-918.577793026164</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578597087333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000804061168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578584648585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012438747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578600500983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015852398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578601440712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000939729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578564104138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037336575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578564038472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578564229761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578564418381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578564463825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578564468126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578564468199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578564468209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578564468239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.578564468</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.139767813175e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.335745490981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.904164430103e+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=454274089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   939524096 MDV=   492602948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602948 LenY=   492542971</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=  29890 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="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-18.754473 -18.746277 -9.985891 -9.976333 -9.949863 -9.943329 -9.941848 -9.941268 -9.938488 -9.937205 -9.937065 -9.936545 -9.935916 -9.935614 -9.932658 -9.931502 -9.919859 -9.919774 -9.918755 -9.914900 -9.913393 -9.912895 -0.943317 -0.937825 -0.829617 -0.797957 -0.774865 -0.763180 -0.720963 -0.701848 -0.694581 -0.688018 -0.674797 -0.616493 -0.591710 -0.585546 -0.577169 -0.567302 -0.544107 -0.514089 -0.487251 -0.483095 -0.480427 -0.465259 -0.453670 -0.434390 -0.423910 -0.415289 -0.407641 -0.405114 -0.391353 -0.388409 -0.384518 -0.381172 -0.370184 -0.361564 -0.357836 -0.355593 -0.349551 -0.348001 -0.331938 -0.325123 -0.317210 -0.314310 -0.313714 -0.305060 -0.288437 -0.254902 -0.250795 -0.237513 -0.232925 -0.214154 -0.198000 -0.194390 -0.133041 -0.097162 -0.069182 -0.057369 -0.047725 -0.043294 -0.004341 0.027798 0.040979 0.082743 0.084935 0.098112 0.099659 0.105337 0.109031 0.112881 0.116874 0.130325 0.130900 0.138484 0.142819 0.145165 0.152896 0.156942 0.163696 0.175505 0.179192 0.185398 0.196406 0.204870 0.210422 0.219665 0.226711 0.231843 0.238337 0.242874 0.245271 0.257161 0.258686 0.265182 0.273247 0.281725 0.291570 0.292422 0.293704 0.298161 0.303698 0.309203 0.315731 0.319806 0.326214 0.330665 0.333564 0.335592 0.347762 0.349940 0.352044 0.358325 0.359795 0.362602 0.369332 0.371153 0.374306 0.384436 0.387469 0.391864 0.394722 0.404334 0.408896 0.418450 0.421647 0.429916 0.437087 0.445289 0.448476 0.457396 0.464469 0.470334 0.475086 0.482766 0.490569 0.500280 0.513377 0.517799 0.538200 0.550596 0.555792 0.569422 0.573011 0.583988 0.595832 0.600974 0.609605 0.620198 0.624221 0.635067 0.645425 0.658273 0.667895 0.680571 0.697207 0.704099 0.707859 0.729884 0.754886 0.766963 0.776209 0.795095 0.806275 0.815033 0.844228 0.857178 0.871853 0.887693 0.913042 0.920777 0.935261 0.939865 0.953759 0.963001 0.969832 0.986707 0.988288 0.990480 0.995753 1.002063 1.018306 1.091260 1.098740 1.116679 1.121924 1.133580 1.174669 1.185492 1.202017 1.203885 1.216283 1.227497 1.243887 1.273822 1.283556 1.325236 1.383177 1.429248 1.449096 1.489361 1.684988 1.775937 22.231228 22.408858 22.472995 22.489069 22.518800 22.564812 22.570663 22.578114 22.583324 22.592194 22.641825 22.663362 22.671198 22.698025 22.707562 22.716041 22.739345 22.758053 22.780342 22.792649 41.540688 41.586654</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.117405 29.116809 15.954868 15.954987 15.953334 15.952690 15.951867 15.952827 15.952348 15.953696 15.953595 15.954211 15.953948 15.954132 15.955327 15.953609 15.952769 15.953491 15.955758 15.954198 15.955209 15.954707 2.663008 2.587299 1.501141 1.507773 1.523644 1.568733 1.586483 1.648138 1.663648 1.674269 1.699835 1.674153 1.562982 1.492036 1.494311 1.497792 1.543565 1.479316 1.309588 1.322787 1.347711 1.425959 1.271752 1.341981 1.355027 1.324466 1.393502 1.464708 1.318981 1.186236 1.269085 1.436229 1.399180 1.391996 2.024705 1.573405 1.510692 1.506488 1.429704 1.316297 1.433959 1.543566 1.387175 1.549883 1.339008 1.186893 1.218137 1.375404 1.316991 1.522378 2.241144 2.273462 1.620658 1.739583 1.461531 1.480265 1.624770 1.518201 1.685390 1.612902 1.821674 1.252260 1.202417 1.475540 1.458811 1.219436 1.264776 1.247033 1.181526 1.344340 1.637941 1.271832 1.324817 1.312213 1.414946 1.338404 1.391005 1.291435 1.503666 1.502268 1.361553 1.331710 1.196680 1.126345 1.210455 1.311654 1.573805 1.297984 1.379918 1.435167 1.327005 1.481754 1.502684 1.495499 1.664022 1.450278 1.788107 1.488485 1.607194 1.806704 1.957470 1.578593 2.009337 1.567760 1.588865 1.811289 1.781375 1.908678 2.014857 1.663869 1.835776 2.037583 1.566246 1.985207 1.740087 2.015199 1.787164 1.771231 1.836806 1.923190 1.931118 1.674341 2.224556 2.033416 1.928761 2.299656 1.936924 2.079956 2.228272 2.226622 2.201774 1.810014 1.904057 1.899418 2.024344 1.920895 2.284914 2.283531 1.981610 2.296325 2.258865 2.280076 2.047761 2.696681 2.625656 2.886278 2.021908 2.947652 2.534679 3.061755 2.280151 2.528638 2.539095 2.037129 2.414679 2.613037 2.465581 2.134088 2.482253 2.310018 2.251268 2.582319 2.318196 2.585181 2.583362 2.772313 2.653580 2.846134 2.925913 2.815062 2.897251 2.978290 2.861548 2.875337 2.953212 2.876147 2.881668 2.955755 2.826489 2.921752 2.950214 2.657684 2.706491 2.751861 2.730944 2.719023 2.940193 2.844966 2.889458 2.960961 3.043842 2.952819 2.865089 2.955227 2.821875 2.893780 2.944412 2.916500 5.103457 5.252754 57.412588 57.407797 57.406994 57.406242 57.405787 57.401720 57.399927 57.404531 57.407353 57.405581 57.409551 57.399988 57.403295 57.405661 57.399456 57.400880 57.390328 57.389033 57.381559 57.385794 105.843974 105.840676</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.139767813175D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4773.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T20:31:46.000+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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.182890 -0.190577 0.024728 0.053939 0.236647 0.457545 0.423342 0.277970 -0.393719 -0.478791 -0.030503 -0.389980 -0.456673 -0.452308 -0.353586 -0.245666 0.225807 -0.380351 -0.374914 -0.228238 -0.230895 -0.261825 0.268851 0.250182 0.242052 0.250488 0.252301 0.262622 0.240553 0.251535 0.276276 0.235903 0.234965 0.185206</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="69">-9.94333 -9.94185 -9.94127 -9.93849 -9.93720 -9.93707 -9.93654 -9.93592 -9.93561 -9.93266 -9.93150 -9.91986 -9.91977 -9.91875 -9.91490 -9.91339 -9.91289 -0.94332 -0.93783 -0.82962 -0.79796 -0.77486 -0.76318 -0.72096 -0.70185 -0.69458 -0.68802 -0.67480 -0.61649 -0.59171 -0.58555 -0.57717 -0.56730 -0.54411 -0.51409 -0.48725 -0.48309 -0.48043 -0.46526 -0.45367 -0.43439 -0.42391 -0.41529 -0.40764 -0.40511 -0.39135 -0.38841 -0.38452 -0.38117 -0.37018 -0.36156 -0.35784 -0.35559 -0.34955 -0.34800 -0.33194 -0.32512 -0.31721 -0.31431 -0.31371 -0.30506 -0.28844 -0.25490 -0.25079 -0.23751 -0.23292 -0.21415 -0.19800 -0.19439</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.13304 -0.09716 -0.06918 -0.05737 -0.04772 -0.04329 -0.00434 0.02780 0.04098 0.08274 0.08493 0.09811 0.09966 0.10534 0.10903 0.11288 0.11687 0.13032 0.13090 0.13848 0.14282 0.14517 0.15290 0.15694 0.16370 0.17550 0.17919 0.18540 0.19641 0.20487 0.21042 0.21966 0.22671 0.23184 0.23834 0.24287 0.24527 0.25716 0.25869 0.26518 0.27325 0.28173 0.29157 0.29242 0.29370 0.29816 0.30370 0.30920 0.31573 0.31981 0.32621 0.33066 0.33356 0.33559 0.34776 0.34994 0.35204 0.35832 0.35980 0.36260 0.36933 0.37115 0.37431 0.38444 0.38747 0.39186 0.39472 0.40433 0.40890 0.41845 0.42165 0.42992 0.43709 0.44529 0.44848 0.45740 0.46447 0.47033 0.47509 0.48277 0.49057 0.50028 0.51338 0.51780 0.53820 0.55060 0.55579 0.56942 0.57301 0.58399 0.59583 0.60097 0.60961 0.62020 0.62422 0.63507 0.64543 0.65827 0.66789 0.68057 0.69721 0.70410 0.70786 0.72988 0.75489 0.76696 0.77621 0.79510 0.80627 0.81503 0.84423 0.85718 0.87185 0.88769 0.91304 0.92078 0.93526 0.93987 0.95376 0.96300 0.96983 0.98671 0.98829 0.99048 0.99575 1.00206 1.01831 1.09126 1.09874 1.11668 1.12192 1.13358 1.17467 1.18549 1.20202 1.20389 1.21628 1.22750 1.24389 1.27382 1.28356 1.32524 1.38318 1.42925 1.44910 1.48936 1.68499 1.77594 22.23123 22.40886 22.47300 22.48907 22.51880 22.56481 22.57066 22.57811 22.58332 22.59219 22.64183 22.66336 22.67120 22.69803 22.70756 22.71604 22.73935 22.75805 22.78034 22.79265 41.54069 41.58665</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.212156 -0.212130 0.017099 0.085596 0.175961 0.440941 0.451917 0.280395 -0.366484 -0.464144 -0.024528 -0.407226 -0.438671 -0.452254 -0.336108 -0.241812 0.209616 -0.357549 -0.361694 -0.220315 -0.231918 -0.238257 0.261525 0.247350 0.239768 0.248226 0.247876 0.257397 0.237290 0.245359 0.272469 0.230843 0.232719 0.182900</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.14507011e+00 6.10022076e-01 -1.53148138e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8763</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0244 14.7930 -3.0375</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">63.5240 15.1566 -55.8252 57.6962 -19.6062 -49.4722 13.7840 -23.1407 -5.4972 4.7957</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-918.5785645</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.681E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.435E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.786904,1.0156363,-11.8025403,0.0181064,10.998241,-2.2583165</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1450701 0.6100221 -1.5314814</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.93128159"
                        y3="-2.28269885"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000016083 0.000015842 -0.000008226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004070 -0.000000415 0.000006749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016532 0.000003457 0.000000533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004170 0.000010460 -0.000000497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000164 -0.000011555 0.000001979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002503 -0.000012727 0.000002805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013922 -0.000010531 -0.000001259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020489 0.000011057 -0.000018256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004454 0.000006632 -0.000004831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003048 0.000001855 0.000001253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030532 -0.000017903 -0.000004569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004136 0.000001605 0.000001247</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008652 -0.000010667 -0.000000525</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.21" size="3">0.000005761 -0.000007422 -0.000015666</array>
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                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12O2/c21-12-15-4-1-2-7-16(15)17-10-8-13-5-3-6-14-9-11-18(22)20(17)19(13)14/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,16,19,13,14,18,10,12,9,15,22,6,7,17,8,5,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;s6s9;s1s4;s7;s6;s7;s11s12;s13s14;s8;s8;s17;s18;s19s20;s2s17;s9;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148746</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H12O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.93128"
                        y3="-2.2827"
                        z3="0.10792"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.16254"
                        y3="1.08683"
                        z3="2.97973"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.98596"
                        y3="0.0150"
                        z3="-0.0822"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.60454"
                        y3="-0.39839"
                        z3="-0.11109"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4191"
                        y3="0.57952"
                        z3="-0.22711"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.32946"
                        y3="1.4144"
                        z3="-0.14901"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.04866"
                        y3="-0.95728"
                        z3="0.01096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.87864"
                        y3="0.25388"
                        z3="-0.39123"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.05879"
                        y3="1.96466"
                        z3="-0.28064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.27469"
                        y3="2.37559"
                        z3="-0.23931"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.27198"
                        y3="-1.85704"
                        z3="0.02488"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70981"
                        y3="-2.37183"
                        z3="0.08218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.70742"
                        y3="1.8120"
                        z3="-0.1217"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.39128"
                        y3="-0.52762"
                        z3="0.0311"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.40463"
                        y3="-2.7988"
                        z3="0.08506"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.72304"
                        y3="0.85458"
                        z3="-0.03379"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.82829"
                        y3="0.45944"
                        z3="0.65508"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.34845"
                        y3="-0.13497"
                        z3="-1.67154"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.21377"
                        y3="0.25014"
                        z3="0.41123"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.72378"
                        y3="-0.33918"
                        z3="-1.90284"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.66415"
                        y3="-0.14833"
                        z3="-0.85855"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.38274"
                        y3="0.84503"
                        z3="2.01678"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.86045"
                        y3="2.70568"
                        z3="-0.36681"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.52465"
                        y3="3.44205"
                        z3="-0.2822"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.53197"
                        y3="-3.09586"
                        z3="0.1432"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.95218"
                        y3="2.87931"
                        z3="-0.17074"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.19023"
                        y3="-1.27534"
                        z3="0.09968"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.14022"
                        y3="-3.85901"
                        z3="0.15422"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.77299"
                        y3="1.16337"
                        z3="-0.01385"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.62806"
                        y3="-0.28767"
                        z3="-2.48217"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.90754"
                        y3="0.40361"
                        z3="1.24522"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.06481"
                        y3="-0.64824"
                        z3="-2.89736"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.73118"
                        y3="-0.31354"
                        z3="-1.04208"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.27638"
                        y3="0.90442"
                        z3="2.15997"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <formula concise="C 20 H 12 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H12O2/c21-12-15-4-1-2-7-16(15)17-10-8-13-5-3-6-14-9-11-18(22)20(17)19(13)14/h1-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,16,19,13,14,18,10,12,9,15,22,6,7,17,8,5,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;s6s9;s1s4;s7;s6;s7;s11s12;s13s14;s8;s8;s17;s18;s19s20;s2s17;s9;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/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-1130.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=000148746-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">000148746</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000180 0.000044 0.077696 0.023098</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">-4.901028e-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">1599.0256837511</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.931282"
                                 y3="-2.282699"
                                 z3="0.107919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.162538"
                                 y3="1.086832"
                                 z3="2.979728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.985961"
                                 y3="0.015002"
                                 z3="-0.082204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.60454"
                                 y3="-0.398386"
                                 z3="-0.111089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.419099"
                                 y3="0.579519"
                                 z3="-0.227109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.329464"
                                 y3="1.414398"
                                 z3="-0.149012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.048659"
                                 y3="-0.957279"
                                 z3="0.010964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.878637"
                                 y3="0.253882"
                                 z3="-0.391228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.058787"
                                 y3="1.96466"
                                 z3="-0.280638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.274686"
                                 y3="2.375589"
                                 z3="-0.239306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.271981"
                                 y3="-1.85704"
                                 z3="0.024884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.709811"
                                 y3="-2.371835"
                                 z3="0.082179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.70742"
                                 y3="1.812002"
                                 z3="-0.121698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.391277"
                                 y3="-0.527623"
                                 z3="0.031102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.404633"
                                 y3="-2.798797"
                                 z3="0.085059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.723043"
                                 y3="0.854577"
                                 z3="-0.033786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.828288"
                                 y3="0.459437"
                                 z3="0.655081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.34845"
                                 y3="-0.13497"
                                 z3="-1.671541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.213766"
                                 y3="0.250137"
                                 z3="0.411232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.72378"
                                 y3="-0.339177"
                                 z3="-1.902841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.664154"
                                 y3="-0.148333"
                                 z3="-0.858545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.382741"
                                 y3="0.845027"
                                 z3="2.01678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.860445"
                                 y3="2.705677"
                                 z3="-0.366808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.524648"
                                 y3="3.442045"
                                 z3="-0.282198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.531974"
                                 y3="-3.095864"
                                 z3="0.143201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.952182"
                                 y3="2.879309"
                                 z3="-0.170742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.190233"
                                 y3="-1.27534"
                                 z3="0.099682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.140224"
                                 y3="-3.859006"
                                 z3="0.154218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.772995"
                                 y3="1.163372"
                                 z3="-0.013851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.62806"
                                 y3="-0.287666"
                                 z3="-2.482174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.907542"
                                 y3="0.403608"
                                 z3="1.245217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.064806"
                                 y3="-0.648238"
                                 z3="-2.897363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.73118"
                                 y3="-0.313539"
                                 z3="-1.042085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.276376"
                                 y3="0.904419"
                                 z3="2.159969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12O2/c21-12-15-4-1-2-7-16(15)17-10-8-13-5-3-6-14-9-11-18(22)20(17)19(13)14/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,16,19,13,14,18,10,12,9,15,22,6,7,17,8,5,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;s6s9;s1s4;s7;s6;s7;s11s12;s13s14;s8;s8;s17;s18;s19s20;s2s17;s9;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.957775 0.000000 3.718317 6.085334 0.000000 2.440768 5.094104 1.442237 0.000000 2.926921 4.250603 2.474670 1.420421 0.000000 4.936295 6.329171 1.442486 2.502596 2.873625 0.000000 4.195959 7.181289 1.443377 2.510174 3.800496 2.483483 0.000000 2.753338 3.702101 3.884286 2.582654 1.504402 4.371908 5.089884 0.000000 4.353422 4.586266 2.832232 2.460231 1.432238 2.454355 4.275392 2.500169 0.000000 5.165898 5.631344 2.470418 2.856654 2.468790 1.429894 3.783864 3.803704 1.395966 0.000000 1.279032 5.403092 2.540421 1.502250 2.545174 3.868563 2.918853 3.042088 3.848135 4.357793 0.000000 3.642275 7.405582 2.499594 2.892061 4.312334 3.812306 1.456317 5.307764 5.157709 4.970007 2.492250 0.000000 6.191676 7.572387 2.488813 3.809697 4.307933 1.434433 2.849646 5.805551 3.772649 2.499931 5.028479 4.305959 0.000000 5.604982 8.268070 2.468365 3.791609 4.942889 2.838126 1.409834 6.332530 5.109963 4.267892 4.328509 2.496208 2.442305 0.000000 2.392358 6.658549 2.878087 2.537833 3.851813 4.319851 2.469717 4.508388 4.996584 5.186171 1.474255 1.373242 5.158008 3.752491 0.000000 6.467919 8.444975 2.863363 4.305573 5.153121 2.460873 2.467466 6.638583 4.915193 3.774504 5.212318 3.804771 1.398528 1.422939 4.936913 0.000000 3.378954 2.430912 4.890614 3.620385 2.568437 5.306687 6.079513 1.427884 3.288070 4.615838 3.921082 6.246188 6.719248 7.313396 5.372023 7.592975 0.000000 3.128511 4.877483 4.619048 3.350306 2.513817 5.157666 5.712775 1.418144 3.403765 4.634794 3.565115 5.802164 6.547234 6.962549 4.926180 7.325808 2.448823 0.000000 4.157157 2.898674 6.223776 4.889731 3.862055 6.669575 7.372983 2.469167 4.547760 5.921474 4.971055 7.410731 8.091268 8.648478 6.400687 8.968274 1.422258 2.822349 0.000000 3.952022 5.117419 6.003441 4.684894 3.817459 6.541613 7.064746 2.457895 4.622919 5.926379 4.688938 7.033001 7.938688 8.344447 6.025122 8.733111 2.825359 1.409515 2.437686 0.000000 4.407256 4.302653 6.697269 5.327321 4.353042 7.201129 7.803712 2.852940 5.099816 6.482550 5.297693 7.759142 8.629549 9.106929 6.689209 9.476578 2.455779 2.454308 1.404977 1.418196 0.000000 3.941212 1.262467 4.917340 3.872693 2.993563 5.217252 6.063968 2.530232 3.454341 4.561723 4.279762 6.326529 6.526729 7.191273 5.599393 7.395747 1.483717 3.816449 2.506857 4.308614 3.802513 0.000000 5.011415 4.372596 3.927182 3.441915 2.175971 3.448240 5.370387 2.654922 1.095074 2.164255 4.717435 6.223299 4.660915 6.180060 5.969422 5.891758 3.156304 3.462046 4.228449 4.453001 4.780730 3.385394 0.000000 6.241512 6.177127 3.463731 3.952820 3.460526 2.185594 4.665041 4.664614 2.165626 1.096198 5.453785 5.944626 2.728973 4.906525 6.252791 4.121460 5.359337 5.452174 6.602917 6.668592 7.178040 5.224700 2.497612 0.000000 4.536864 8.387927 3.481157 3.988850 5.408932 4.676952 2.196503 6.386010 6.219494 5.931143 3.489447 1.097221 4.918140 2.710504 2.148769 4.129885 7.304459 6.829317 8.441804 8.026928 8.767437 7.350155 7.294610 6.852341 0.000000 7.111413 7.984840 3.475359 4.685462 4.939667 2.186241 3.945729 6.398432 4.115402 2.725329 6.001262 5.402034 1.096110 3.441036 6.228670 2.170835 7.246553 7.143965 8.598485 8.501718 9.158654 7.003914 4.819748 2.494397 5.998152 0.000000 6.203853 9.145671 3.459107 4.673548 5.917085 3.934532 2.166881 7.249030 6.180166 5.364299 4.953097 2.712029 3.432117 1.096410 4.080674 2.184634 8.222810 7.827478 9.532017 9.184015 9.964802 8.094514 7.257879 5.986323 2.462930 4.343617 0.000000 2.603464 7.138528 3.972292 3.511871 4.719894 5.414336 3.476013 5.130973 5.961695 6.248449 2.185965 2.163440 6.231128 4.656460 1.094869 5.923665 5.886332 5.419657 6.753986 6.346591 6.963159 6.165091 6.882529 7.324178 2.510573 7.308734 4.804256 0.000000 7.539069 9.423965 3.957910 5.400136 6.223214 3.455313 3.452504 7.714730 5.892616 4.664235 6.275790 4.678676 2.167707 2.184177 5.898403 1.094601 8.655927 8.389964 10.037434 9.798708 10.553111 8.410757 6.819517 4.828334 4.815385 2.506873 2.509944 6.834844 0.000000 3.342789 5.837486 4.348863 3.258651 2.701650 4.899251 5.341893 2.174424 3.518856 4.533136 3.515456 5.453145 6.200629 6.527370 4.700393 6.901872 3.441087 1.095173 3.917513 2.174930 3.445788 4.700332 3.744878 5.356324 6.434634 6.819938 7.357350 5.231484 7.935600 0.000000 4.931565 2.553500 7.030892 5.732871 4.727030 7.439074 8.165570 3.445959 5.317475 6.656761 5.781626 8.190226 8.835700 9.423869 7.172511 9.725605 2.162100 3.917460 1.095632 3.444313 2.188536 2.676711 4.927184 7.275862 9.202509 9.307456 10.300300 7.479013 10.781297 5.012615 0.000000 4.639198 6.193929 6.706474 5.443211 4.682822 7.259104 7.691245 3.445848 5.451851 6.687225 5.367350 7.598940 8.611887 8.949625 6.590486 9.364017 3.921196 2.170705 3.431628 1.095852 2.183095 5.404441 5.283974 7.403479 8.540900 9.173339 9.748399 6.834729 10.410519 2.498024 4.356323 0.000000 5.314049 4.973323 7.783545 6.404319 5.447930 8.292004 8.866165 3.948122 6.160035 7.547054 6.289576 8.760758 9.718653 10.181439 7.639816 10.567495 3.450311 3.445427 2.175409 2.184311 1.095228 4.680916 5.770245 8.205418 9.744345 10.233329 11.022974 7.824172 11.644079 4.348577 2.534646 2.516124 0.000000 3.806274 2.064676 4.057246 3.223794 2.557074 4.312024 5.175912 2.700837 2.926294 3.798523 3.818593 5.562440 5.555892 6.221343 5.020644 6.388120 2.207063 4.112194 3.480578 4.903340 4.657977 1.117172 3.130836 4.499940 6.571898 6.055594 7.128335 5.705542 7.381476 4.805647 3.777956 5.980192 5.619773 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H12O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.829914"
                                 y3="2.255264"
                                 z3="0.484699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.21269"
                                 y3="-1.522138"
                                 z3="2.637171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.030984"
                                 y3="-0.052133"
                                 z3="-0.078388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.661668"
                                 y3="0.400026"
                                 z3="-0.054395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.383789"
                                 y3="-0.508586"
                                 z3="-0.369099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.339893"
                                 y3="-1.424221"
                                 z3="-0.398883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.11586"
                                 y3="0.854052"
                                 z3="0.213519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.830304"
                                 y3="-0.115155"
                                 z3="-0.495713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.058021"
                                 y3="-1.869639"
                                 z3="-0.673591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.263151"
                                 y3="-2.320282"
                                 z3="-0.685757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.36362"
                                 y3="1.817127"
                                 z3="0.345289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.81189"
                                 y3="2.240071"
                                 z3="0.541255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.706187"
                                 y3="-1.860483"
                                 z3="-0.421536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.44618"
                                 y3="0.388688"
                                 z3="0.177206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.518387"
                                 y3="2.697403"
                                 z3="0.600347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.743757"
                                 y3="-0.966521"
                                 z3="-0.138407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.808835"
                                 y3="-0.483556"
                                 z3="0.476713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.26028"
                                 y3="0.518696"
                                 z3="-1.689231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.18248"
                                 y3="-0.191742"
                                 z3="0.251408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.624203"
                                 y3="0.802876"
                                 z3="-1.902977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.593038"
                                 y3="0.449023"
                                 z3="-0.929619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.404907"
                                 y3="-1.128621"
                                 z3="1.750349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.876237"
                                 y3="-2.557706"
                                 z3="-0.910812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.486571"
                                 y3="-3.367069"
                                 z3="-0.922333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.650743"
                                 y3="2.915525"
                                 z3="0.750972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.924532"
                                 y3="-2.906809"
                                 z3="-0.664408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.262274"
                                 y3="1.086686"
                                 z3="0.398349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.27976"
                                 y3="3.733597"
                                 z3="0.861302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.784694"
                                 y3="-1.304505"
                                 z3="-0.157618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.517674"
                                 y3="0.798129"
                                 z3="-2.44412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.899046"
                                 y3="-0.477064"
                                 z3="1.029568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.934118"
                                 y3="1.301415"
                                 z3="-2.828343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.650946"
                                 y3="0.676913"
                                 z3="-1.098204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.304035"
                                 y3="-1.246248"
                                 z3="1.89974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12O2/c21-12-15-4-1-2-7-16(15)17-10-8-13-5-3-6-14-9-11-18(22)20(17)19(13)14/h1-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,16,19,13,14,18,10,12,9,15,22,6,7,17,8,5,11,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:34O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5;s5;s6s9;s1s4;s7;s6;s7;s11s12;s13s14;s8;s8;s17;s18;s19s20;s2s17;s9;s10;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5674851 0.1955165 0.1753907</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= 12246 NPrTT= 64044 LenC2= 10883 LenP2D= 35727.</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= 244 RedAO= T EigKep= 2.46D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34.</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">-918.294813344131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.295151589183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338245051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.087376033918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.207775555265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.320873076156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233497042238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.523265095129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202392018974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.562100866669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038835771540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.575141896237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013041029568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.577463015734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002321119497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578327515667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000864499933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578414409695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086894028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578422716048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008306353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578425487314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002771266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578466714604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041227290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578465890930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000823673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578467017154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001126224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578467020506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578467128459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578467130452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578467130646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578467130702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.578467130678</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">-918.578467131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.139775182723e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.335746906722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.904165237568e+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=454274489.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200554 IEndB=      200554 NGot=   939524096 MDV=   492602548</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602548 LenY=   492542571</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=  29890 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523508 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=454084165.</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= 29890 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D+03 1.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 4.87D+02 3.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.21D+00 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.56D-03 2.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.67D-07 3.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.45D-11 4.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 6.44D-15 4.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 516 with 105 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 239.88 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">354.734 18.120 214.984 -1.494 0.775 149.913</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">780.003 109.792 541.344 27.178 6.888 316.975</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">PT3417.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T20:46:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.75447 -18.74629 -9.98589 -9.97633 -9.94984 -9.94331 -9.94183 -9.94125 -9.93847 -9.93719 -9.93705 -9.93653 -9.93590 -9.93560 -9.93265 -9.93148 -9.91985 -9.91976 -9.91875 -9.91489 -9.91339 -9.91289 -0.94331 -0.93783 -0.82960 -0.79795 -0.77485 -0.76317 -0.72096 -0.70184 -0.69458 -0.68801 -0.67479 -0.61649 -0.59170 -0.58554 -0.57716 -0.56729 -0.54410 -0.51408 -0.48724 -0.48309 -0.48042 -0.46525 -0.45366 -0.43438 -0.42390 -0.41529 -0.40764 -0.40511 -0.39135 -0.38840 -0.38451 -0.38117 -0.37018 -0.36156 -0.35783 -0.35559 -0.34955 -0.34800 -0.33193 -0.32511 -0.31720 -0.31430 -0.31371 -0.30506 -0.28843 -0.25490 -0.25079 -0.23751 -0.23292 -0.21416 -0.19800 -0.19439</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.13304 -0.09716 -0.06918 -0.05735 -0.04772 -0.04329 -0.00433 0.02780 0.04098 0.08278 0.08498 0.09813 0.09967 0.10536 0.10904 0.11290 0.11689 0.13034 0.13091 0.13850 0.14282 0.14517 0.15291 0.15695 0.16370 0.17553 0.17922 0.18543 0.19643 0.20489 0.21047 0.21968 0.22673 0.23187 0.23838 0.24297 0.24532 0.25718 0.25872 0.26522 0.27331 0.28176 0.29163 0.29244 0.29376 0.29825 0.30373 0.30925 0.31574 0.31982 0.32626 0.33068 0.33357 0.33562 0.34781 0.34997 0.35207 0.35835 0.35979 0.36262 0.36935 0.37116 0.37434 0.38449 0.38753 0.39186 0.39473 0.40437 0.40894 0.41847 0.42169 0.42996 0.43710 0.44531 0.44847 0.45740 0.46448 0.47037 0.47509 0.48277 0.49059 0.50029 0.51336 0.51784 0.53822 0.55060 0.55582 0.56943 0.57302 0.58400 0.59585 0.60098 0.60961 0.62022 0.62423 0.63508 0.64543 0.65828 0.66787 0.68056 0.69718 0.70406 0.70784 0.72989 0.75488 0.76695 0.77623 0.79506 0.80626 0.81505 0.84422 0.85719 0.87184 0.88771 0.91303 0.92079 0.93529 0.93988 0.95377 0.96301 0.96984 0.98676 0.98828 0.99046 0.99579 1.00211 1.01833 1.09129 1.09882 1.11673 1.12199 1.13361 1.17468 1.18552 1.20204 1.20390 1.21632 1.22752 1.24392 1.27387 1.28357 1.32526 1.38320 1.42924 1.44912 1.48935 1.68497 1.77592 22.23124 22.40887 22.47301 22.48908 22.51881 22.56482 22.57067 22.57812 22.58333 22.59220 22.64184 22.66337 22.67121 22.69804 22.70758 22.71606 22.73936 22.75807 22.78035 22.79267 41.54069 41.58664</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.212110 -0.212150 0.017239 0.085978 0.176029 0.440926 0.451997 0.280481 -0.366612 -0.464134 -0.024885 -0.407252 -0.438677 -0.452307 -0.336132 -0.241820 0.209542 -0.357614 -0.361702 -0.220298 -0.231936 -0.238189 0.261532 0.247329 0.239751 0.248199 0.247882 0.257396 0.237273 0.245374 0.272476 0.230825 0.232717 0.182869</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.212110 -0.212150 0.017239 0.085978 0.176029 0.440926 0.451997 0.280481 -0.105080 -0.216805 -0.024885 -0.167502 -0.190478 -0.204425 -0.078736 -0.004547 0.209542 -0.112239 -0.089226 0.010527 0.000781 -0.055320</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">-2.16351576e+00 -3.77669610e-01 -1.57959781e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.54734426e+02 1.81203422e+01 2.14984287e+02 -1.49381508e+00 7.75235029e-01 1.49913090e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9275 -5.9912 -2.8519 0.0003 0.0006 0.0007 14.8023 38.6300 62.6841</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">14.1955 38.6020 62.6668 83.3562 122.0190 128.0343 174.1680 195.3348 201.4394 211.7978 256.9602 269.9353 311.1372 333.6497 374.8060 404.5227 429.4171 449.8192 458.0660 482.4169 484.1903 526.4831 544.6227 547.3251 559.6351 570.5797 615.6605 630.2337 704.5506 706.5107 715.9238 727.9501 741.4319 769.9760 772.3074 793.6849 814.3302 833.6530 853.4788 867.8328 874.3722 889.0421 932.3234 950.8588 966.0871 981.3140 990.7774 993.4954 1000.9942 1004.7865 1021.5953 1044.3281 1081.7679 1099.6128 1114.0461 1125.1993 1172.6664 1173.8551 1190.3268 1207.5491 1232.1820 1254.5064 1262.0374 1269.4552 1285.8168 1349.6884 1356.8119 1387.1473 1394.5552 1398.9060 1424.0060 1428.6600 1435.3539 1449.1275 1476.5359 1499.4642 1516.3491 1567.0402 1578.1959 1585.8645 1588.8605 1596.0754 1619.5867 1634.7948 2900.3478 3121.6050 3128.6660 3129.4633 3130.8777 3136.7700 3140.3079 3151.3474 3155.2617 3164.7383 3166.0534 3166.2719</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">6.3314 7.1578 5.0534 7.3930 5.2646 5.4542 4.4341 4.1220 3.9550 4.4045 5.0915 5.0673 5.0759 6.0094 4.1090 6.7427 4.8095 4.1668 3.8400 7.3703 3.9891 4.9082 3.2838 5.0199 3.4971 5.1645 6.1705 6.5468 5.2700 4.3586 3.2816 6.4122 3.8852 1.2701 1.3032 5.0896 4.4576 2.5468 2.0485 4.8491 1.8548 1.3914 1.4315 6.2653 1.4486 1.3487 1.5712 1.3907 1.3869 1.4408 4.4311 2.3594 2.1610 2.1439 2.3557 1.5688 1.2348 1.0681 1.2885 1.9348 1.7879 1.6834 2.1956 2.6552 1.9461 3.1992 2.4806 3.1690 2.1406 2.7342 7.5568 2.2349 2.4918 3.1575 3.1987 4.1854 7.0429 7.2603 8.4563 5.8422 6.1320 6.5784 6.6058 7.1266 1.0847 1.0891 1.0855 1.0871 1.0877 1.0918 1.0891 1.0951 1.0973 1.0988 1.0977 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0008 0.0063 0.0117 0.0303 0.0462 0.0527 0.0792 0.0927 0.0946 0.1164 0.1981 0.2175 0.2895 0.3942 0.3401 0.6501 0.5225 0.4967 0.4747 1.0106 0.5510 0.8016 0.5739 0.8860 0.6453 0.9906 1.3780 1.5321 1.5413 1.2818 0.9910 2.0020 1.2584 0.4436 0.4580 1.8890 1.7416 1.0428 0.8792 2.1517 0.8355 0.6480 0.7331 3.3375 0.7966 0.7652 0.9087 0.8088 0.8188 0.8570 2.7247 1.5161 1.4900 1.5273 1.7226 1.1703 1.0004 0.8672 1.0756 1.6623 1.5994 1.5609 2.0604 2.5210 1.8958 3.4336 2.6906 3.5927 2.4527 3.1526 9.0284 2.6876 3.0247 3.9066 4.1088 5.5445 9.5411 10.5043 12.4095 8.6568 9.1206 9.8736 10.2090 11.2216 5.3758 6.2530 6.2601 6.2729 6.2820 6.3291 6.3280 6.4075 6.4363 6.4840 6.4831 6.4964</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.6594 1.6513 0.8875 2.3866 2.2366 0.6109 2.6225 10.3052 4.3141 4.0433 7.2216 1.5856 1.2323 7.0364 0.5526 2.9756 1.9725 3.4719 4.8778 8.7423 5.3793 2.3983 0.5702 2.5906 1.4463 4.2458 0.2105 10.8906 0.7527 15.9010 11.7706 1.1569 2.1524 71.0062 14.3974 5.9697 9.1330 3.9826 10.6084 5.6935 101.2084 0.5615 1.2526 4.7644 0.0615 0.1268 2.1814 1.4426 1.2644 1.7207 2.8587 1.1521 12.9949 0.6219 10.1487 17.1195 5.3106 2.4424 25.8367 32.7863 3.4186 21.5707 49.0453 39.2580 2.5221 2.5922 4.2951 20.6209 22.5548 10.6654 6.6595 8.9095 10.3473 4.5300 22.6412 5.7176 112.1642 12.0655 47.2520 119.1915 153.9024 4.1350 74.3850 62.5767 126.8696 10.8860 1.2714 2.7615 2.6643 12.2764 6.0453 12.8139 13.0331 31.3771 28.9365 18.8637</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.271974</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.208936</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-918.324040</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-918.307438</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-918.306493</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
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                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">132.673</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.830</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.068</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">168.296</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">60.896</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">55.775</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.315</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.330</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.371</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.810</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.068</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.975</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.390</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.846</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.177</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.120</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.028</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.682</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.356</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.608</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.524</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.460</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.406</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.861</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.361</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.796</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.343</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.289</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.704</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.840</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.699</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.881</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.191</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.595</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.146</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.550</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.119</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.095</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.503</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.999</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.423</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-96.103875</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-221.287350</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.839567e+21</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.855534</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">13.482865</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.053028</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.793897</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.643525</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8761</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.1921 -120.6563 -133.8647</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3173 -14.8564 5.4935</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.0456 -0.4186 -13.6270 3.3173 -14.8564 5.4935</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.886E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.381E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2544267</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2710296</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.145086 0.6099994 -1.5313624</array>
                  <array dataType="xsd:double"
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