<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148927</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.4018"
                        y3="0.6523"
                        z3="0.0751"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.8553"
                        y3="1.0422"
                        z3="0.1729"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0324"
                        y3="-0.6967"
                        z3="0.0921"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3598"
                        y3="-0.0721"
                        z3="0.0331"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0438"
                        y3="1.2876"
                        z3="0.0220"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.8038"
                        y3="-0.0291"
                        z3="-0.3791"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4059"
                        y3="1.6317"
                        z3="0.0498"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6730"
                        y3="-1.0439"
                        z3="0.0735"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7654"
                        y3="-0.3872"
                        z3="0.0061"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0646"
                        y3="-1.7380"
                        z3="0.1365"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7119"
                        y3="0.6700"
                        z3="-0.0303"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.3485"
                        y3="-1.4291"
                        z3="-0.0914"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9180"
                        y3="2.3005"
                        z3="-0.0125"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2751"
                        y3="1.9966"
                        z3="-0.0387"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2866"
                        y3="-1.7056"
                        z3="0.0131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.0902"
                        y3="0.3967"
                        z3="-0.0577"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.6599"
                        y3="-1.9638"
                        z3="-0.0145"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.5620"
                        y3="-0.9121"
                        z3="-0.0500"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0834"
                        y3="1.2180"
                        z3="1.2322"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0367"
                        y3="1.9835"
                        z3="-0.3597"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.8991"
                        y3="0.0810"
                        z3="-1.4667"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.8024"
                        y3="0.1295"
                        z3="0.0439"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.7003"
                        y3="2.6806"
                        z3="0.0564"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.4243"
                        y3="-2.1031"
                        z3="0.0878"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.7668"
                        y3="-2.7642"
                        z3="0.3214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.0947"
                        y3="-2.2180"
                        z3="-0.0962"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.6220"
                        y3="3.3480"
                        z3="-0.0200"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.9897"
                        y3="2.8172"
                        z3="-0.0660"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.6285"
                        y3="-2.5703"
                        z3="0.0399"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.8147"
                        y3="1.2088"
                        z3="-0.0856"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0184"
                        y3="-2.9891"
                        z3="-0.0081"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.6298"
                        y3="-1.1074"
                        z3="-0.0715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H14/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h2-5,7-12H,1,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,18,17,16,2,10,15,14,13,7,8,11,1,3,5,9,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s5;s3s4;s4;s3;s9;s6s10;s5;s11s13;s9;s11;s15;s16s17;s2;s2;s6;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;/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-30204.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=000148927.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000148927</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 7 6 19 20 8 10 5 8 9 7 13 12 21 22 23 24 11 15 12 25 14 16 26 14 27 28 17 29 18 30 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.5081 1.3988 1.397 1.5336 1.0977 1.0966 1.4032 1.4669 1.4184 1.4187 1.4407 1.4052 1.3972 1.5 1.0973 1.096 1.0895 1.0881 1.4195 1.4177 1.3401 1.0844 1.3967 1.4054 1.0859 1.391 1.0885 1.0885 1.3976 1.087 1.3913 1.0887 1.386 1.0862 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">2 2 3 1 1 1 6 6 19 1 1 8 5 5 8 4 4 7 2 2 2 12 12 21 1 1 5 3 3 4 4 4 11 3 3 12 9 9 14 6 6 10 5 5 14 11 11 13 9 9 17 11 11 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 7 7 6 19 20 19 20 20 8 10 10 8 9 9 7 13 13 12 21 22 21 22 22 5 23 23 4 24 24 11 15 15 12 25 25 14 16 16 10 26 26 14 27 27 13 28 28 17 29 29 18 30 30 18 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">120.2048 120.4642 119.2142 113.088 107.7134 110.4785 109.3101 108.813 107.2669 119.6256 119.9442 120.4294 116.7263 119.1516 124.122 120.6921 119.9516 119.356 113.2786 109.8994 108.8744 108.0657 109.7295 106.7907 121.3124 118.8304 119.8567 122.4232 117.5247 120.0518 119.2178 124.1919 116.5903 120.358 118.9265 120.6801 119.9362 120.6379 119.4259 122.5862 117.9449 119.4495 120.91 120.7034 118.3866 120.8327 120.7237 118.4435 122.2043 121.1531 116.6425 121.0246 120.5373 118.4381 119.9895 119.9058 120.1047 119.5533 120.1739 120.2728</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="93">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 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">3 3 3 7 7 7 2 2 7 7 2 2 3 3 1 1 1 19 19 19 20 20 20 1 1 10 10 1 1 8 8 8 8 9 9 5 5 9 9 5 5 8 8 4 4 13 13 4 4 7 7 2 2 21 21 22 22 4 4 15 15 4 4 11 11 3 3 25 25 9 9 16 16 9 9 14 14 5 5 27 27 9 9 29 29 11 11 30 30 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">2 2 2 2 2 2 3 3 3 3 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 12 12 12 12 12 12 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">6 19 20 6 19 20 8 10 8 10 5 23 5 23 12 21 22 12 21 22 12 21 22 4 24 4 24 12 25 12 25 7 13 7 13 3 24 3 24 11 15 11 15 1 23 1 23 14 27 14 27 10 26 10 26 10 26 14 16 14 16 17 29 17 29 6 26 6 26 13 28 13 28 18 30 18 30 11 28 11 28 18 31 18 31 17 32 17 32 16 32 16 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-27.7981 93.1004 -150.0341 156.1621 -82.9394 33.9261 -176.5595 3.1098 -0.4704 179.1989 176.992 -2.7361 0.9134 -178.8148 36.8276 -84.1539 159.2029 -83.1613 155.8572 39.214 159.9897 39.0083 -77.6349 -0.2176 179.9881 -179.8853 0.3204 12.6062 -169.5416 -167.7272 10.125 -0.0167 179.7734 -179.8952 -0.1052 0.4563 -179.7544 -179.6718 0.1175 0.0294 -179.9592 -179.8395 0.1719 -0.6695 179.0559 179.5392 -0.7353 0.1132 -179.9167 179.906 -0.1239 -24.2707 157.3421 97.7403 -80.6469 -146.1693 35.4435 0.0399 -179.9805 -179.9706 0.009 179.9749 0.0106 -0.0139 -179.9782 -0.9242 177.4396 -178.7384 -0.3746 -0.0345 179.9698 179.9857 -0.01 0.0041 -179.9998 179.9838 -0.0201 -0.0427 179.953 179.9864 -0.0178 0.0056 -179.9932 179.9715 -0.0274 -0.0129 179.9975 179.991 0.0013 0.0081 179.9977 -179.9931 -0.0034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8397 LenP2D= 28107.</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= 208 RedAO= T EigKep= 2.23D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 6 out of a maximum of 192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00291 0.01131 0.01367 0.01619 0.01737 0.01773 0.01780 0.01819 0.01898 0.01938 0.01946 0.01965 0.01992 0.01996 0.02046 0.02061 0.02070 0.02109 0.02144 0.02159 0.02178 0.02189 0.02202 0.02208 0.02241 0.03752 0.04158 0.05532 0.05996 0.08820 0.09269 0.09481 0.11838 0.13372 0.15931 0.15984 0.15999 0.16000 0.16000 0.16000 0.16002 0.16070 0.16212 0.20277 0.21196 0.22002 0.22401 0.22837 0.23202 0.23595 0.24238 0.24596 0.24833 0.24997 0.25983 0.28176 0.30631 0.31430 0.33902 0.33974 0.34080 0.34113 0.34798 0.34915 0.34974 0.34987 0.35052 0.35126 0.35268 0.35295 0.35306 0.35394 0.35709 0.37380 0.38420 0.39757 0.40515 0.41265 0.42768 0.42969 0.43733 0.44547 0.44951 0.45053 0.45467 0.45841 0.45961 0.47215 0.49146 0.55952</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.92961813D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00094122 0.00000096</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000579 0.00000574</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">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 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 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.87845 2.72433 2.63718 2.92641 2.09947 2.08900 2.65934 2.78233 2.72646 2.69497 2.77031 2.70540 2.72887 2.87208 2.10093 2.09024 2.07460 2.07044 2.72878 2.70114 2.58119 2.07419 2.73159 2.70224 2.07331 2.61290 2.07217 2.07199 2.64897 2.06801 2.64447 2.07253 2.69256 2.07042 2.07004 2.06413 2.14283 2.07430 1.96640 1.88565 1.93069 1.88546 1.92947 1.86203 2.08913 2.07489 2.11900 2.05546 2.07959 2.14813 2.08573 2.09132 2.10612 1.94217 1.92158 1.91659 1.89937 1.92791 1.85415 2.12870 2.08840 2.06603 2.13278 2.05722 2.09311 2.08005 2.14508 2.05806 2.12358 2.05742 2.10108 2.09021 2.08982 2.10316 2.11471 2.06774 2.09960 2.11335 2.06650 2.10333 2.11185 2.06625 2.10508 2.11980 2.09332 2.07006 2.11219 2.07130 2.09969 2.10072 2.09179 2.09068 2.08578 2.10243 2.09497 -0.62225 1.45921 -2.79178 2.58682 -1.61490 0.41729 -3.05203 0.10855 0.02479 -3.09782 3.05977 -0.06936 -0.01397 3.14009 0.79550 -1.31195 2.93561 -1.28607 2.88966 0.85404 2.96570 0.85825 -1.17737 -0.01698 3.13775 3.10513 -0.02332 0.22992 -2.96194 -2.89234 0.19898 0.01305 -3.13530 -3.13217 0.00266 -0.00205 3.12614 -3.13986 -0.01167 -0.00172 3.13959 3.13603 -0.00584 -0.00503 3.12425 -3.13981 -0.01053 -0.00186 3.14087 3.13290 -0.00756 -0.51172 2.68101 1.60874 -1.48172 -2.64530 0.54743 -0.00004 -3.14151 -3.14136 0.00035 -3.14131 -0.00043 0.00001 3.14088 -0.00549 3.08404 -3.09558 -0.00605 0.00089 -3.14132 -3.14082 0.00015 -0.00037 3.14136 3.14134 -0.00011 0.00005 -3.14091 3.14049 -0.00048 -0.00036 3.14121 -3.14125 0.00032 0.00002 -3.14150 3.14147 -0.00005 0.00035 -3.14132 -3.14122 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00006 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00007 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 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 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">-0.00002 0.00007 -0.00008 0.00011 0.00008 -0.00001 -0.00008 0.00003 0.00002 0.00000 -0.00004 0.00002 -0.00008 0.00013 0.00004 -0.00002 0.00002 0.00002 0.00005 -0.00006 0.00004 0.00003 -0.00008 -0.00001 0.00005 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00013 0.00012 0.00001 -0.00043 0.00034 -0.00006 -0.00006 0.00009 0.00015 0.00004 -0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00004 0.00004 -0.00035 -0.00012 0.00007 0.00025 0.00000 0.00018 -0.00002 0.00000 0.00002 -0.00004 0.00008 -0.00003 0.00000 -0.00001 0.00001 -0.00012 0.00005 0.00008 -0.00005 -0.00003 0.00008 -0.00018 0.00018 0.00000 0.00001 0.00012 -0.00013 0.00005 0.00011 -0.00015 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00008 0.00008 -0.00001 -0.00005 0.00005 -0.00114 -0.00125 -0.00090 -0.00119 -0.00130 -0.00095 -0.00010 -0.00006 -0.00004 -0.00001 -0.00005 0.00021 -0.00010 0.00016 0.00183 0.00183 0.00164 0.00171 0.00171 0.00152 0.00151 0.00151 0.00132 0.00011 0.00005 0.00008 0.00002 0.00062 0.00071 0.00065 0.00074 -0.00012 0.00004 -0.00009 0.00007 -0.00002 0.00003 -0.00005 0.00001 -0.00009 -0.00014 -0.00006 -0.00011 0.00018 -0.00008 0.00002 -0.00024 0.00003 0.00000 0.00019 0.00016 -0.00145 -0.00138 -0.00165 -0.00159 -0.00129 -0.00122 0.00002 0.00000 0.00006 0.00004 -0.00001 -0.00004 -0.00005 -0.00009 0.00022 0.00015 0.00013 0.00006 0.00008 0.00004 0.00010 0.00006 0.00000 0.00000 -0.00003 -0.00002 -0.00010 -0.00006 -0.00007 -0.00003 0.00003 -0.00002 0.00006 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00006 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">0.00005 -0.00007 0.00003 0.00003 -0.00015 0.00009 0.00004 0.00003 0.00013 0.00005 0.00009 -0.00001 -0.00002 -0.00004 -0.00008 0.00005 0.00002 -0.00002 0.00016 0.00000 0.00002 0.00000 -0.00006 -0.00004 -0.00003 -0.00005 0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00011 -0.00008 -0.00003 -0.00013 0.00007 0.00008 0.00010 -0.00006 -0.00006 -0.00003 -0.00010 0.00013 -0.00004 0.00000 0.00003 -0.00009 -0.00009 0.00018 -0.00001 -0.00027 0.00015 -0.00012 0.00021 0.00003 0.00012 0.00005 -0.00016 0.00007 -0.00007 0.00000 0.00002 0.00003 -0.00005 0.00004 -0.00009 0.00007 -0.00009 -0.00004 0.00013 -0.00009 -0.00003 0.00014 0.00009 -0.00004 -0.00005 0.00007 -0.00004 -0.00003 0.00005 -0.00002 -0.00002 0.00007 -0.00012 0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00007 0.00008 0.00009 0.00019 0.00020 0.00009 0.00018 0.00020 -0.00003 -0.00033 -0.00002 -0.00033 0.00039 -0.00019 0.00038 -0.00020 0.00024 0.00057 0.00060 0.00016 0.00049 0.00053 0.00020 0.00054 0.00057 -0.00024 -0.00005 0.00007 0.00026 0.00028 0.00060 -0.00002 0.00029 0.00021 -0.00008 0.00010 -0.00019 0.00015 -0.00005 0.00026 0.00006 0.00009 0.00018 -0.00002 0.00006 -0.00048 0.00010 -0.00019 0.00039 0.00011 0.00028 -0.00018 -0.00001 -0.00036 -0.00085 -0.00078 -0.00127 -0.00069 -0.00118 0.00008 0.00003 0.00000 -0.00005 -0.00001 0.00002 0.00007 0.00010 0.00008 0.00056 -0.00024 0.00025 -0.00017 -0.00011 -0.00012 -0.00006 -0.00001 0.00003 -0.00006 -0.00002 0.00008 0.00001 -0.00010 -0.00016 -0.00005 -0.00001 -0.00007 -0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">0.00002 0.00000 -0.00005 0.00013 -0.00007 0.00008 -0.00004 0.00007 0.00015 0.00005 0.00006 0.00001 -0.00010 0.00009 -0.00003 0.00003 0.00004 -0.00001 0.00021 -0.00006 0.00007 0.00002 -0.00014 -0.00005 0.00002 -0.00003 0.00003 0.00005 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00006 -0.00002 -0.00060 0.00042 0.00004 0.00005 0.00005 0.00009 0.00000 -0.00013 0.00013 -0.00002 0.00003 -0.00002 -0.00009 -0.00013 0.00023 -0.00039 -0.00039 0.00023 0.00014 0.00022 0.00021 0.00009 0.00005 -0.00014 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 -0.00009 -0.00004 0.00015 -0.00014 -0.00008 0.00021 -0.00028 0.00015 0.00015 0.00010 0.00008 -0.00019 0.00012 0.00007 -0.00018 0.00007 -0.00002 -0.00004 0.00009 -0.00012 0.00003 -0.00002 -0.00011 0.00013 -0.00002 -0.00011 0.00013 -0.00104 -0.00107 -0.00069 -0.00110 -0.00112 -0.00075 -0.00013 -0.00040 -0.00007 -0.00034 0.00034 0.00002 0.00028 -0.00004 0.00206 0.00240 0.00224 0.00187 0.00221 0.00205 0.00171 0.00205 0.00188 -0.00014 0.00000 0.00014 0.00028 0.00090 0.00131 0.00062 0.00103 0.00009 -0.00003 0.00000 -0.00012 0.00012 -0.00002 0.00021 0.00007 0.00000 0.00004 -0.00009 -0.00005 -0.00030 0.00002 -0.00017 0.00015 0.00013 0.00027 0.00001 0.00015 -0.00180 -0.00222 -0.00244 -0.00286 -0.00198 -0.00240 0.00010 0.00003 0.00007 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00030 0.00072 -0.00012 0.00031 -0.00009 -0.00007 -0.00002 0.00000 -0.00001 0.00004 -0.00008 -0.00004 -0.00003 -0.00004 -0.00017 -0.00019 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00006 0.00000 0.00002 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.87847 2.72433 2.63713 2.92654 2.09940 2.08908 2.65930 2.78239 2.72661 2.69502 2.77036 2.70541 2.72878 2.87217 2.10090 2.09027 2.07464 2.07043 2.72898 2.70108 2.58125 2.07421 2.73145 2.70219 2.07333 2.61286 2.07219 2.07204 2.64900 2.06802 2.64447 2.07256 2.69253 2.07044 2.07006 2.06409 2.14289 2.07428 1.96580 1.88607 1.93073 1.88551 1.92952 1.86212 2.08914 2.07476 2.11913 2.05545 2.07962 2.14811 2.08564 2.09118 2.10634 1.94178 1.92119 1.91682 1.89952 1.92813 1.85436 2.12879 2.08845 2.06588 2.13281 2.05723 2.09307 2.08007 2.14510 2.05802 2.12349 2.05739 2.10122 2.09007 2.08974 2.10338 2.11443 2.06790 2.09974 2.11345 2.06658 2.10315 2.11197 2.06631 2.10490 2.11987 2.09330 2.07002 2.11228 2.07118 2.09972 2.10070 2.09168 2.09081 2.08576 2.10232 2.09511 -0.62330 1.45814 -2.79247 2.58572 -1.61603 0.41654 -3.05215 0.10815 0.02472 -3.09816 3.06011 -0.06934 -0.01369 3.14005 0.79756 -1.30955 2.93785 -1.28420 2.89187 0.85609 2.96741 0.86029 -1.17549 -0.01712 3.13776 3.10527 -0.02304 0.23082 -2.96063 -2.89172 0.20001 0.01314 -3.13533 -3.13217 0.00254 -0.00193 3.12612 -3.13964 -0.01160 -0.00172 3.13963 3.13595 -0.00589 -0.00533 3.12427 -3.13998 -0.01038 -0.00172 3.14115 3.13290 -0.00741 -0.51352 2.67879 1.60630 -1.48458 -2.64728 0.54503 0.00007 -3.14148 -3.14129 0.00035 -3.14132 -0.00045 0.00002 3.14089 -0.00520 3.08476 -3.09570 -0.00574 0.00080 -3.14139 -3.14084 0.00015 -0.00038 3.14140 3.14126 -0.00014 0.00002 -3.14096 3.14032 -0.00067 -0.00038 3.14118 -3.14126 0.00030 0.00003 -3.14151 3.14143 -0.00011 0.00035 -3.14130 -3.14120 0.00033</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">0.000073 0.000015 0.007150 0.000941</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.886845e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 7 6 19 20 8 10 5 8 9 7 13 12 21 22 23 24 11 15 12 25 14 16 26 14 27 28 17 29 18 30 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.5232 1.4417 1.3955 1.5486 1.111 1.1055 1.4073 1.4723 1.4428 1.4261 1.466 1.4316 1.4441 1.5198 1.1118 1.1061 1.0978 1.0956 1.444 1.4294 1.3659 1.0976 1.4455 1.43 1.0971 1.3827 1.0965 1.0965 1.4018 1.0943 1.3994 1.0967 1.4248 1.0956 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">2 2 3 1 1 1 6 6 19 1 1 8 5 5 8 4 4 7 2 2 2 12 12 21 1 1 5 3 3 4 4 4 11 3 3 12 9 9 14 6 6 10 5 5 14 11 11 13 9 9 17 11 11 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 7 7 6 19 20 19 20 20 8 10 10 8 9 9 7 13 13 12 21 22 21 22 22 5 23 23 4 24 24 11 15 15 12 25 25 14 16 16 10 26 26 14 27 27 13 28 28 17 29 29 18 30 30 18 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">118.266 122.775 118.8486 112.6666 108.0396 110.6203 108.029 110.5504 106.6866 119.6985 118.8824 121.4099 117.7694 119.1517 123.0786 119.5034 119.8238 120.6717 111.2783 110.0984 109.8127 108.8261 110.461 106.2348 121.9652 119.6565 118.3746 122.1994 117.8701 119.9262 119.178 122.9041 117.9179 121.6724 117.8817 120.3828 119.76 119.7377 120.5023 121.1638 118.473 120.2979 121.0862 118.4017 120.5121 121.0003 118.3873 120.6124 121.4558 119.9384 118.6058 121.0198 118.6768 120.3034 120.3623 119.8506 119.7872 119.5065 120.4603 120.0332</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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">3 3 3 7 7 7 2 2 7 7 2 2 3 3 1 1 1 19 19 19 20 20 20 1 1 10 10 1 1 8 8 8 8 9 9 5 5 9 9 5 5 8 8 4 4 13 13 4 4 7 7 2 2 21 21 22 22 4 4 15 15 4 4 11 11 3 3 25 25 9 9 16 16 9 9 14 14 5 5 27 27 9 9 29 29 11 11 30 30 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">2 2 2 2 2 2 3 3 3 3 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 13 13 13 13 12 12 12 12 12 12 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">6 19 20 6 19 20 8 10 8 10 5 23 5 23 12 21 22 12 21 22 12 21 22 4 24 4 24 12 25 12 25 7 13 7 13 3 24 3 24 11 15 11 15 1 23 1 23 14 27 14 27 10 26 10 26 10 26 14 16 14 16 17 29 17 29 6 26 6 26 13 28 13 28 18 30 18 30 11 28 11 28 18 31 18 31 17 32 17 32 16 32 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-35.6525 83.6064 -159.9574 148.214 -92.5271 23.909 -174.8684 6.2196 1.4203 -177.4918 175.3116 -3.9741 -0.8004 179.9138 45.5788 -75.1695 168.1981 -73.6863 165.5654 48.933 169.9222 49.1739 -67.4585 -0.9729 179.7801 177.9109 -1.3361 13.1736 -169.7064 -165.7191 11.4009 0.7479 -179.6395 -179.4602 0.1524 -0.1174 179.1145 -179.9005 -0.6685 -0.0987 179.8851 179.6815 -0.3346 -0.2884 179.0062 -179.8977 -0.6031 -0.1063 179.9586 179.5017 -0.4333 -29.3193 153.6105 92.1737 -84.8965 -151.5645 31.3653 -0.002 -179.995 -179.9867 0.0203 -179.9837 -0.0246 0.0003 179.9594 -0.3148 176.7023 -177.3638 -0.3467 0.0511 -179.9841 -179.956 0.0089 -0.0213 179.9869 179.9857 -0.0061 0.003 -179.9611 179.9367 -0.0274 -0.0205 179.9778 -179.9802 0.0181 0.0011 -179.9946 179.9928 -0.0029 0.0198 -179.9845 -179.9786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="C"
                                 id="a1"
                                 x3="-2.4018"
                                 y3="0.6523"
                                 z3="0.0751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.8553"
                                 y3="1.0422"
                                 z3="0.1729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.0324"
                                 y3="-0.6967"
                                 z3="0.0921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.3598"
                                 y3="-0.0721"
                                 z3="0.0331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0438"
                                 y3="1.2876"
                                 z3="0.0220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.8038"
                                 y3="-0.0291"
                                 z3="-0.3791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4059"
                                 y3="1.6317"
                                 z3="0.0498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6730"
                                 y3="-1.0439"
                                 z3="0.0735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.7654"
                                 y3="-0.3872"
                                 z3="0.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0646"
                                 y3="-1.7380"
                                 z3="0.1365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7119"
                                 y3="0.6700"
                                 z3="-0.0303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.3485"
                                 y3="-1.4291"
                                 z3="-0.0914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9180"
                                 y3="2.3005"
                                 z3="-0.0125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.2751"
                                 y3="1.9966"
                                 z3="-0.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.2866"
                                 y3="-1.7056"
                                 z3="0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.0902"
                                 y3="0.3967"
                                 z3="-0.0577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.6599"
                                 y3="-1.9638"
                                 z3="-0.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.5620"
                                 y3="-0.9121"
                                 z3="-0.0500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.0834"
                                 y3="1.2180"
                                 z3="1.2322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0367"
                                 y3="1.9835"
                                 z3="-0.3597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.8991"
                                 y3="0.0810"
                                 z3="-1.4667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.8024"
                                 y3="0.1295"
                                 z3="0.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.7003"
                                 y3="2.6806"
                                 z3="0.0564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.4243"
                                 y3="-2.1031"
                                 z3="0.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.7668"
                                 y3="-2.7642"
                                 z3="0.3214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.0947"
                                 y3="-2.2180"
                                 z3="-0.0962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.6220"
                                 y3="3.3480"
                                 z3="-0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.9897"
                                 y3="2.8172"
                                 z3="-0.0660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.6285"
                                 y3="-2.5703"
                                 z3="0.0399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.8147"
                                 y3="1.2088"
                                 z3="-0.0856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0184"
                                 y3="-2.9891"
                                 z3="-0.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.6298"
                                 y3="-1.1074"
                                 z3="-0.0715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h2-5,7-12H,1,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,18,17,16,2,10,15,14,13,7,8,11,1,3,5,9,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s5;s3s4;s4;s3;s9;s6s10;s5;s11s13;s9;s11;s15;s16s17;s2;s2;s6;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.508061 0.000000 1.398766 2.520569 0.000000 2.855338 4.362141 2.473101 0.000000 2.442660 3.822372 2.810141 1.418379 0.000000 2.537756 1.533636 2.889356 5.180205 4.955016 0.000000 1.397026 2.522345 2.411584 2.453754 1.405167 3.806302 0.000000 2.421951 3.806406 1.403161 1.418698 2.415458 4.277637 2.774264 0.000000 4.295448 5.802006 3.811361 1.440739 2.465444 6.590220 3.759656 2.526181 0.000000 2.481251 2.890682 1.466872 3.809518 4.276985 2.492188 3.756818 2.491083 5.017027 0.000000 5.114817 6.580877 4.938748 2.467206 2.824544 7.556199 4.229369 3.795494 1.419457 6.260530 0.000000 2.854749 2.533856 2.436063 4.901534 5.091538 1.500023 4.248215 3.699307 6.202809 1.340059 7.366085 0.000000 3.707467 4.939847 4.207019 2.437806 1.397217 6.188734 2.419026 3.704550 2.818185 5.673869 2.424237 6.453849 0.000000 4.867596 6.207855 5.081883 2.820115 2.425626 7.370899 3.700101 4.236570 2.438094 6.518461 1.396686 7.457230 1.390957 0.000000 5.248298 6.730444 4.435976 2.526120 3.793427 7.296454 4.977296 3.033270 1.417701 5.352721 2.413760 6.641681 4.233504 3.702580 0.000000 6.498387 7.975012 6.221270 3.760838 4.229658 8.909985 5.634172 4.978013 2.454234 7.468991 1.405402 8.634022 3.699912 2.419634 2.770857 0.000000 6.602743 8.096258 5.832597 3.804137 4.928522 8.689661 6.212414 4.430348 2.464797 6.729984 2.799260 8.026599 5.069741 4.195596 1.397634 2.399788 0.000000 7.138453 8.644068 6.599447 4.286139 5.104631 9.413087 6.488198 5.238115 2.845986 7.673456 2.434399 8.925582 4.858080 3.700078 2.410616 1.391263 1.386044 0.000000 2.118177 1.097748 3.028614 4.779563 4.217558 2.161139 2.956049 4.253188 6.187766 3.313072 6.933276 2.971419 5.266411 6.530844 7.114109 8.315414 8.463853 8.995794 0.000000 2.152683 1.096638 3.377101 4.869188 4.071022 2.153921 2.685621 4.546129 6.278407 3.878241 6.883123 3.437302 4.976956 6.319971 7.330250 8.285870 8.656673 9.078439 1.767008 0.000000 2.989990 2.168343 3.354496 5.470728 5.219775 1.097305 4.111799 4.636544 6.841338 3.040461 7.767721 2.115423 6.393710 7.561604 7.550896 9.104530 8.918889 9.617988 3.040098 2.364041 0.000000 3.440694 2.154266 3.859771 6.165506 5.873938 1.096031 4.646058 5.261985 7.585513 3.315370 8.531761 2.135735 7.062591 8.290892 8.294604 9.896729 9.691256 10.417031 2.356236 2.591892 1.760743 0.000000 2.146265 2.709604 3.393777 3.438301 2.164630 4.142927 1.089452 3.863617 4.628715 4.625122 4.849488 4.891262 2.646643 4.034936 5.927562 6.225681 7.092758 7.220472 3.033294 2.473429 4.394323 4.830682 0.000000 3.391592 4.655310 2.136344 2.177789 3.412617 4.868212 3.861828 1.088100 2.783123 2.665868 4.188052 3.985691 4.604728 4.910224 2.740906 5.162449 4.087855 5.128417 5.072314 5.472658 5.216378 5.823263 4.951055 0.000000 3.444758 3.961763 2.206010 4.135958 4.890956 3.481500 4.609745 2.721192 5.127415 1.084417 6.475614 2.110609 6.272195 6.943749 5.172285 7.559990 6.485055 7.568324 4.291959 4.961572 3.979845 4.203020 5.554592 2.445185 0.000000 3.939502 3.498204 3.424543 5.862864 6.149373 2.226194 5.333737 4.578072 7.100934 2.099013 8.323935 1.085910 7.521729 8.490001 7.399871 9.549897 8.758671 9.744710 3.820140 4.340668 2.683641 2.455855 5.961671 4.675435 2.427312 0.000000 4.052062 5.039855 4.839215 3.430547 2.165710 6.401020 2.657619 4.579798 3.906375 6.283543 3.396980 6.894320 1.088544 2.135268 5.320795 4.554119 6.119157 5.802840 5.314668 4.866286 6.576380 7.185801 2.417506 5.551653 6.997107 7.979149 0.000000 5.811624 7.075431 6.131393 3.908228 3.398462 8.302897 4.554132 5.323807 3.431077 7.579274 2.165390 8.478260 2.135833 1.088477 4.577808 2.658945 4.828020 4.047229 7.366920 7.081780 8.466517 9.194391 4.693585 5.990693 8.027415 9.524268 2.426905 0.000000 5.160398 6.568098 4.112820 2.801901 4.204795 6.928762 5.183096 2.761870 2.187649 4.767310 3.417342 6.086387 4.922626 4.613117 1.086977 3.856499 2.120704 3.370924 6.956910 7.279510 7.204776 7.906150 6.217164 2.105839 4.408571 6.733800 6.003574 5.557809 0.000000 7.239709 8.675453 7.109521 4.636909 4.860330 9.702272 6.236429 5.934208 3.442943 8.415244 2.171435 9.535344 4.047397 2.659398 3.859373 1.088662 3.376982 2.136198 8.995158 8.889464 9.876096 10.672604 6.680687 6.200473 8.569103 10.485193 4.707357 2.432686 4.944615 0.000000 7.381442 8.847559 6.471269 4.679310 5.898520 9.312919 7.125881 5.079340 3.441816 7.194098 3.885415 8.511495 6.131262 5.281783 2.155679 3.386924 1.086188 2.147367 9.212882 9.472856 9.543314 10.304197 8.053148 4.531200 6.796918 9.146089 7.189889 5.897007 2.426792 4.273460 0.000000 8.223420 9.728702 7.674943 5.371749 6.159099 10.493682 7.551057 6.304787 3.931704 8.719720 3.416868 9.983504 5.815352 4.570547 3.397350 2.152412 2.148761 1.085726 10.072407 10.152731 10.687217 11.499497 8.252010 6.137501 8.567511 10.781880 6.703082 4.729973 4.261794 2.455477 2.478190 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1602882 0.2483853 0.2057157</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.90399 -9.89902 -9.89849 -9.89824 -9.89777 -9.89734 -9.89729 -9.89691 -9.89667 -9.89587 -9.89545 -9.89483 -9.89430 -0.81174 -0.78762 -0.75741 -0.72661 -0.70845 -0.69191 -0.67999 -0.65282 -0.63736 -0.58913 -0.56989 -0.55616 -0.54486 -0.53098 -0.49429 -0.46835 -0.45897 -0.45100 -0.43025 -0.41780 -0.40805 -0.40391 -0.38635 -0.38008 -0.37519 -0.37050 -0.36227 -0.35104 -0.34822 -0.34189 -0.33637 -0.32360 -0.31715 -0.30466 -0.29331 -0.28951 -0.28156 -0.27475 -0.25941 -0.24762 -0.21282 -0.19630 -0.17895</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.07117 -0.05834 -0.03543 -0.00386 0.01302 0.05567 0.09158 0.09914 0.10249 0.11092 0.11723 0.11827 0.12291 0.12862 0.13589 0.13974 0.15093 0.15692 0.15783 0.16899 0.18112 0.19124 0.19970 0.20419 0.21323 0.21959 0.22342 0.22702 0.23249 0.24199 0.24964 0.25554 0.25698 0.26590 0.27357 0.27750 0.27900 0.28829 0.29987 0.30372 0.30929 0.31872 0.32592 0.33053 0.34074 0.34567 0.34815 0.35202 0.35362 0.36379 0.36867 0.37090 0.38073 0.38284 0.38876 0.39145 0.39618 0.39862 0.41045 0.41424 0.42132 0.42575 0.42591 0.43109 0.44397 0.44738 0.45371 0.46430 0.48411 0.48697 0.49787 0.50892 0.51474 0.52122 0.53515 0.55480 0.56087 0.56367 0.56943 0.57645 0.60384 0.61719 0.62563 0.63246 0.64510 0.65526 0.68226 0.69614 0.71096 0.72359 0.74084 0.74787 0.78361 0.82770 0.84298 0.85681 0.88898 0.89977 0.93458 0.94038 0.94939 0.95618 0.96742 0.98161 0.99434 1.00532 1.00895 1.02259 1.05010 1.06301 1.08459 1.10577 1.14149 1.15215 1.15961 1.17861 1.18724 1.20179 1.22927 1.24695 1.25861 1.28935 1.31727 1.34261 1.39283 1.42647 1.45687 1.46242 1.51258 22.26577 22.45238 22.48733 22.52487 22.59107 22.59771 22.60524 22.64110 22.65350 22.67565 22.69836 22.73319 22.75263 22.77340 22.79547 22.81112 22.82235 22.85402</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="208">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">1.17433 0.81374 0.75318 0.40392 0.91726 0.92987 0.76130 -0.07074 -0.23482 0.19445 1.17420 0.81418 0.72298 0.63891 0.87081 0.90473 0.92568 0.10696 0.18739 0.22666 1.17430 0.81376 0.75241 0.44931 0.93092 0.92392 0.77702 -0.13940 -0.23852 0.20312 1.17427 0.81367 0.75003 0.45060 0.92539 0.92636 0.78583 -0.10470 -0.16233 0.21043 1.17426 0.81373 0.75815 0.37898 0.94362 0.93303 0.77930 -0.10546 -0.35868 0.19863 1.17421 0.81423 0.72479 0.63440 0.90999 0.86611 0.92151 0.17004 0.05727 0.19922 1.17431 0.81385 0.74543 0.60011 0.92771 0.94000 0.77474 0.20129 0.25013 0.25830 1.17431 0.81383 0.74487 0.59657 0.92541 0.94086 0.76766 0.18164 0.22943 0.25737 1.17428 0.81371 0.75267 0.43786 0.92346 0.92867 0.78264 -0.12606 -0.09883 0.21323 1.17434 0.81398 0.75225 0.51683 0.93140 0.92504 0.78134 0.06904 0.18526 0.25022 1.17426 0.81375 0.75929 0.38122 0.93764 0.93747 0.77967 -0.20760 -0.23364 0.20110 1.17441 0.81409 0.75329 0.50704 0.94308 0.90343 0.75239 0.09165 0.04040 0.22842 1.17432 0.81392 0.74944 0.56433 0.93673 0.94147 0.76124 0.15764 0.17611 0.25222 1.17432 0.81392 0.74931 0.56396 0.94339 0.93353 0.76206 0.21943 0.09877 0.25127 1.17434 0.81397 0.75077 0.54091 0.93505 0.93261 0.76190 0.09936 0.13200 0.24615 1.17434 0.81396 0.75214 0.54976 0.92891 0.94250 0.76121 0.09872 0.17419 0.24922 1.17436 0.81407 0.75375 0.51616 0.92617 0.94459 0.76009 0.00234 0.12909 0.24514 1.17436 0.81409 0.75409 0.52024 0.94663 0.92900 0.75909 0.14511 -0.03209 0.24181 0.51531 0.24776 0.51756 0.25593 0.51412 0.25453 0.51690 0.26536 0.52039 0.23213 0.52223 0.24560 0.52176 0.23559 0.52147 0.25484 0.52081 0.23584 0.52016 0.24095 0.52306 0.25012 0.52033 0.23688 0.52063 0.24701 0.52111 0.24492</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1169 0.2368 -0.0589</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1433</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.9586 -92.0122 -111.2769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2385 0.2856 -0.4640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7907 4.7370 -14.5277 -1.2385 0.2856 -0.4640</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.6463 -1.2075 0.1121 12.2306 3.0798 -4.6000 -4.4018 2.6235 1.3939 -0.2314</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5034.5020 -1178.8395 -145.5875 5.3596 2.0569 7.7723 -7.5782 1.5105 2.4590 -1056.1741 -1033.5346 -271.2110 1.0146 -4.4279 -3.7015</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="C"
                                 id="a1"
                                 x3="-2.42631"
                                 y3="0.679483"
                                 z3="0.114426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.906021"
                                 y3="1.008963"
                                 z3="0.262969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.031185"
                                 y3="-0.706928"
                                 z3="0.124793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.360068"
                                 y3="-0.05266"
                                 z3="0.041797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.043997"
                                 y3="1.331966"
                                 z3="0.007823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.821081"
                                 y3="-0.026614"
                                 z3="-0.435868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.436671"
                                 y3="1.661207"
                                 z3="0.048409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.664812"
                                 y3="-1.042697"
                                 z3="0.098906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.788582"
                                 y3="-0.380628"
                                 z3="0.011898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.076098"
                                 y3="-1.744127"
                                 z3="0.138019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.755463"
                                 y3="0.689926"
                                 z3="-0.052967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.383569"
                                 y3="-1.448346"
                                 z3="-0.124144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.956915"
                                 y3="2.370778"
                                 z3="-0.05813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.304562"
                                 y3="2.062862"
                                 z3="-0.087402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.27787"
                                 y3="-1.723262"
                                 z3="0.044475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.151918"
                                 y3="0.383637"
                                 z3="-0.082797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.651281"
                                 y3="-2.002241"
                                 z3="0.014804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.600433"
                                 y3="-0.94152"
                                 z3="-0.049645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.151442"
                                 y3="1.008804"
                                 z3="1.346514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.117373"
                                 y3="2.027834"
                                 z3="-0.110208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.796002"
                                 y3="0.123147"
                                 z3="-1.537214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.87109"
                                 y3="0.131526"
                                 z3="-0.126109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.722729"
                                 y3="2.721068"
                                 z3="0.038307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.398204"
                                 y3="-2.105318"
                                 z3="0.11138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.76717"
                                 y3="-2.781687"
                                 z3="0.319098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.134993"
                                 y3="-2.246911"
                                 z3="-0.161428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.62378"
                                 y3="3.415182"
                                 z3="-0.083573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.058001"
                                 y3="2.857901"
                                 z3="-0.136862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.574227"
                                 y3="-2.559917"
                                 z3="0.09435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.871068"
                                 y3="1.210195"
                                 z3="-0.132307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.997359"
                                 y3="-3.041426"
                                 z3="0.041321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.672418"
                                 y3="-1.165698"
                                 z3="-0.072836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h2-5,7-12H,1,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,18,17,16,2,10,15,14,13,7,8,11,1,3,5,9,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s5;s3s4;s4;s3;s9;s6s10;s5;s11s13;s9;s11;s15;s16s17;s2;s2;s6;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.523210 0.000000 1.441655 2.545267 0.000000 2.881876 4.401759 2.480534 0.000000 2.472350 3.883898 2.849507 1.442780 0.000000 2.556624 1.548589 2.925865 5.203187 4.986295 0.000000 1.395537 2.563035 2.442815 2.483074 1.431639 3.812806 0.000000 2.463538 3.839487 1.407262 1.426119 2.456162 4.311958 2.812368 0.000000 4.347374 5.867070 3.835341 1.465984 2.508255 6.634265 3.817418 2.542646 0.000000 2.509316 2.878175 1.472344 3.831129 4.321219 2.514789 3.780482 2.511540 5.053726 0.000000 5.184486 6.676599 4.989469 2.509648 2.872784 7.619978 4.304376 3.837099 1.444006 6.322040 0.000000 2.900937 2.533037 2.478987 4.947481 5.155525 1.519839 4.287575 3.747460 6.265300 1.365905 7.452721 0.000000 3.786352 5.060216 4.293539 2.497852 1.444058 6.267010 2.498819 3.782389 2.875206 5.765076 2.461720 6.565884 0.000000 4.933114 6.309105 5.149317 2.876314 2.461505 7.433850 3.765182 4.300743 2.499348 6.595110 1.445493 7.553875 1.382687 0.000000 5.282744 6.764119 4.428018 2.543399 3.837555 7.314674 5.025182 3.020846 1.429380 5.354825 2.461923 6.669242 4.303093 3.788514 0.000000 6.587830 8.089559 6.281973 3.818901 4.302702 8.989309 5.734259 5.026761 2.485644 7.537927 1.429961 8.729972 3.762630 2.496506 2.822636 0.000000 6.643695 8.138904 5.829267 3.825399 4.977154 8.711322 6.269708 4.422268 2.469673 6.733456 2.838106 8.055118 5.136947 4.283592 1.401773 2.439790 0.000000 7.213161 8.732805 6.638059 4.333489 5.171342 9.473709 6.574986 5.268312 2.867908 7.720655 2.462833 8.998596 4.924086 3.781371 2.452403 1.399395 1.424841 0.000000 2.145362 1.110991 2.988617 4.814844 4.332163 2.167347 3.079073 4.233412 6.244647 3.193033 7.054472 2.873031 5.470220 6.696801 7.106022 8.448642 8.468904 9.074599 0.000000 2.174443 1.105454 3.447655 4.939539 4.134073 2.195909 2.710302 4.625156 6.379334 3.920913 7.002082 3.486385 5.086130 6.422071 7.415779 8.431210 8.752663 9.209825 1.778095 0.000000 2.941575 2.194856 3.330991 5.395298 5.141005 1.111764 4.020563 4.593780 6.783088 3.041576 7.716790 2.153243 6.351030 7.502163 7.480015 9.069093 8.847747 9.572845 3.084758 2.474816 0.000000 3.496373 2.186955 3.938378 6.236140 5.950967 1.106108 4.694086 5.341794 7.678015 3.376362 8.644916 2.169958 7.186134 8.400764 8.359120 10.026271 9.759527 10.526636 2.428050 2.582975 1.774007 0.000000 2.160761 2.783620 3.442932 3.468663 2.179145 4.168259 1.097833 3.910088 4.685138 4.666852 4.918137 4.948785 2.704162 4.082660 5.979707 6.323743 7.154732 7.307850 3.246829 2.497389 4.321627 4.893021 0.000000 3.445046 4.693241 2.149954 2.189343 3.457037 4.917554 3.907568 1.095627 2.786841 2.702274 4.217347 4.046013 4.679798 4.971738 2.704036 5.190010 4.051947 5.134854 5.030916 5.564554 5.198514 5.917124 5.005368 0.000000 3.483931 3.958429 2.209989 4.159820 4.943148 3.518374 4.645730 2.737240 5.158908 1.097615 6.533759 2.141730 6.368595 7.025480 5.162181 7.619355 6.472762 7.602879 4.164087 5.013865 4.000014 4.280109 5.608031 2.472372 0.000000 3.997104 3.505881 3.476649 5.920450 6.225371 2.259110 5.384700 4.636854 7.172792 2.140446 8.419980 1.097148 7.644937 8.598058 7.434187 9.652599 8.791446 9.823190 3.720342 4.394498 2.761318 2.489990 6.030278 4.746751 2.474565 0.000000 4.101987 5.140922 4.907550 3.480114 2.189536 6.451092 2.709116 4.643970 3.971656 6.352689 3.460062 6.980623 1.096543 2.157269 5.399631 4.651669 6.206764 5.898795 5.535210 4.940038 6.505736 7.277880 2.450052 5.617684 7.075442 8.076436 0.000000 5.906463 7.216373 6.219026 3.972672 3.460029 8.395818 4.654942 5.397183 3.481613 7.673421 2.190590 8.597726 2.158252 1.096450 4.650649 2.705839 4.898568 4.101501 7.589179 7.223276 8.433577 9.336054 4.785894 6.053141 8.120682 9.653230 2.497765 0.000000 5.147661 6.542053 4.053825 2.786266 4.215791 6.899183 5.185124 2.704676 2.191357 4.721540 3.460998 6.064542 4.971527 4.683643 1.094346 3.916680 2.152088 3.434802 6.861995 7.313249 7.102158 7.919925 6.225903 2.024212 4.352864 6.721385 6.052835 5.622082 0.000000 7.320810 8.788290 7.168163 4.687668 4.918570 9.775460 6.326425 5.981216 3.471777 8.482838 2.180082 9.628926 4.083265 2.704813 3.919323 1.096735 3.439370 2.170243 9.145117 9.025580 9.828921 10.796181 6.766831 6.230348 8.630271 10.586486 4.785792 2.449933 5.013410 0.000000 7.423883 8.883592 6.465307 4.707718 5.954850 9.331758 7.186341 5.072877 3.458238 7.192088 3.933725 8.532599 6.208555 5.379209 2.166613 3.430794 1.095618 2.186682 9.192979 9.569182 9.477843 10.367350 8.119468 4.494684 6.775211 9.169090 7.285906 5.976304 2.471079 4.343938 0.000000 8.308378 9.827940 7.719782 5.428909 6.238768 10.561384 7.651486 6.340750 3.963293 8.770152 3.457219 10.060089 5.894307 4.665433 3.442034 2.170819 2.189173 1.095420 10.161262 10.297575 10.648631 11.616290 8.355088 6.145671 8.601842 10.861721 6.817134 4.798815 4.332086 2.508099 2.517382 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1166627 0.2443522 0.2018823</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= 204 204 204 205 205 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 9316 NPrTT= 48006 LenC2= 8381 LenP2D= 27980.</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= 208 RedAO= T EigKep= 2.32D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 203 204 204 204 205 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-693.116673765770</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.222379921179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105706155410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.367330466409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144950545230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.363352890581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003977575828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.372733153572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009380262991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373419312766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000686159194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373430600773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011288006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373437023418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006422645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373389342168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047681250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373389382221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373389524124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373389613083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373389625739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373389625966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373389625998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.373389625990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-693.373389626</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.907425961453e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.927569781390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.384487176711e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 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">-4.39438920e-01 9.31707761e-02 -2.31909317e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002152690 0.031015791 -0.001221901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000792948 -0.002098178 -0.001721850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010840114 -0.026693099 0.002195242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010323262 -0.013992738 0.000164593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010324539 -0.000323883 0.000706915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002990225 0.001189137 0.001355544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019096301 -0.006312709 -0.001066178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003353482 -0.003558999 0.000469869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003113010 -0.014328086 0.000144549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017060377 0.003144751 0.001027918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010198391 -0.006981019 -0.000085213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018884567 -0.002144818 0.000872055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036519754 0.020937627 -0.001076675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023857154 0.035862503 0.000051580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002910280 -0.010259208 0.000155961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017534645 -0.004777650 -0.000356336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016773691 -0.016879400 0.000659124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018679740 0.016086328 -0.000639576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002935721 0.001473413 0.007087237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014950 0.006265431 -0.000239858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001975433 0.001456411 -0.008613831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007289226 0.000657520 0.000098684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000457670 0.005426221 -0.000459452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023059 -0.005151088 0.000124461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003673212 -0.007455453 0.000913937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006676951 -0.005044105 -0.000408203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004382993 0.004098911 0.000042145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005773833 0.001777488 -0.000149281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006339272 -0.002573590 0.000154130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000660411 0.006323276 -0.000100117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001041124 -0.006292475 0.000063705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006791382 -0.000848311 -0.000149179</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036519754</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010012416</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">-693.386360685955</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386393042489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032356534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386392352617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000689872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386397565058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005212440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386397570381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386397730986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386397842233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386397850415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386397851056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386397851067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386397851066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-693.386397851</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.896778045667e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.898984861548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.370803859923e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 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="208">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-9.916230 -9.915045 -9.913924 -9.913403 -9.912163 -9.911870 -9.905236 -9.905028 -9.904598 -9.903886 -9.903873 -9.903669 -9.903463 -9.903326 -9.902187 -9.902049 -9.901270 -9.900570 -0.801496 -0.779190 -0.749007 -0.721380 -0.703676 -0.687723 -0.672157 -0.651244 -0.635841 -0.584711 -0.564526 -0.551883 -0.542834 -0.526768 -0.494400 -0.464940 -0.455221 -0.451741 -0.427934 -0.415208 -0.404575 -0.399848 -0.383436 -0.379953 -0.373836 -0.370246 -0.355940 -0.354508 -0.348959 -0.339599 -0.334166 -0.323331 -0.313510 -0.305654 -0.292265 -0.285838 -0.282227 -0.276219 -0.257218 -0.244874 -0.213710 -0.197283 -0.181002 -0.074126 -0.059917 -0.042048 -0.008407 0.006362 0.046181 0.087619 0.093328 0.098584 0.108324 0.113170 0.115002 0.119081 0.124124 0.132519 0.133301 0.143620 0.151265 0.152714 0.160370 0.179002 0.184403 0.189526 0.196778 0.204713 0.209224 0.215081 0.222265 0.227506 0.235478 0.243965 0.249897 0.256487 0.261229 0.270998 0.273158 0.279638 0.286551 0.299458 0.304040 0.308058 0.316046 0.317443 0.322982 0.336469 0.338523 0.346858 0.348756 0.351511 0.358565 0.361003 0.364134 0.371373 0.374294 0.378161 0.386688 0.388472 0.393090 0.397724 0.400419 0.409866 0.415877 0.417144 0.425145 0.428896 0.436068 0.440766 0.454792 0.479075 0.484347 0.487535 0.494528 0.505190 0.513601 0.529519 0.543029 0.547143 0.554198 0.562036 0.565708 0.593774 0.603842 0.612460 0.622746 0.626100 0.631842 0.657088 0.674453 0.684555 0.705164 0.725173 0.743243 0.777018 0.823716 0.834179 0.855391 0.881003 0.891493 0.931205 0.934818 0.939200 0.949116 0.964221 0.976778 0.989754 0.999836 1.005160 1.016362 1.046899 1.054916 1.091213 1.104529 1.126546 1.146018 1.158250 1.180872 1.194182 1.198782 1.219316 1.241982 1.247287 1.281567 1.315172 1.331588 1.387022 1.411670 1.433247 1.447125 1.507846 22.263208 22.447690 22.483812 22.521768 22.576659 22.588447 22.597232 22.640525 22.646442 22.664988 22.691044 22.715099 22.731016 22.769584 22.771374 22.787419 22.794958 22.824923</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">15.953511 15.952894 15.953501 15.953325 15.953672 15.953452 15.955332 15.956425 15.955349 15.953430 15.954600 15.954311 15.954241 15.957851 15.956903 15.952709 15.954673 15.952900 1.468364 1.467448 1.481969 1.510116 1.572129 1.561439 1.618478 1.644358 1.636939 1.476902 1.502668 1.386340 1.528022 1.401784 1.428021 1.205968 1.215284 1.306692 1.156174 1.264281 1.314204 1.082831 1.290940 1.287912 1.407300 1.281797 1.086475 1.242443 1.322620 1.289270 1.147520 1.324515 1.036412 1.432121 1.392579 1.046458 1.522051 1.457528 1.093717 1.117778 1.166653 1.239201 1.244123 1.399639 1.388287 1.400848 1.434373 1.480660 1.551128 1.354974 1.278222 1.296831 1.117641 1.209083 1.230660 1.170892 1.162568 1.209240 1.125564 1.229512 1.430034 1.339963 1.404621 1.017279 1.230390 1.238738 1.456685 1.370153 1.461094 1.175198 1.212960 1.364424 1.182646 1.174398 1.135593 1.367715 1.376470 1.324788 1.370841 1.238320 1.456791 1.399186 1.560901 1.421291 1.702375 1.810597 1.475488 1.563520 1.546405 1.464796 1.724986 1.430835 1.892619 1.696736 1.579819 1.638603 1.892153 1.567050 1.712418 1.891028 1.547435 1.911811 1.973875 2.300577 2.243649 1.958868 1.735709 2.135997 1.995712 1.852053 2.083812 1.660987 1.674673 1.935790 2.006796 1.982538 1.781794 1.866766 2.552173 2.580947 1.878139 1.872551 1.871465 2.276967 2.268918 1.838273 2.213162 2.153888 2.866906 2.953691 3.494976 2.548521 2.739727 2.691344 2.182845 2.054344 2.294828 2.140056 2.289894 2.545463 2.573502 3.004143 2.727922 2.840920 2.962095 3.028750 3.012965 2.933085 2.893205 2.758815 2.949190 2.925794 2.995577 2.609197 2.852189 2.772277 2.715641 2.585354 2.888618 2.899654 2.724192 2.807679 2.841808 2.883675 2.970934 3.015499 2.813323 2.926968 2.828764 2.825665 2.842621 2.901341 57.412449 57.408645 57.407243 57.403789 57.401419 57.404924 57.406404 57.412567 57.406885 57.394331 57.402344 57.406932 57.389646 57.406406 57.390431 57.392223 57.392732 57.380699</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.896778045667D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1593.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T15:06:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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 H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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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">11  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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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">17  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">18  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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">1.17438 0.81378 0.75211 0.42943 0.90942 0.91568 0.75728 -0.08240 -0.24369 0.19559 1.17425 0.81419 0.72112 0.66483 0.86138 0.90363 0.91297 0.11127 0.20729 0.21253 1.17435 0.81380 0.75154 0.46869 0.92534 0.91025 0.77087 -0.14002 -0.25338 0.20923 1.17432 0.81371 0.74761 0.48975 0.91436 0.91631 0.77845 -0.10165 -0.17977 0.21572 1.17434 0.81380 0.75350 0.44806 0.92397 0.91407 0.77038 -0.09358 -0.36457 0.20539 1.17427 0.81426 0.72360 0.65035 0.90506 0.85688 0.90978 0.17075 0.06160 0.19416 1.17434 0.81388 0.74501 0.60695 0.91742 0.93693 0.77263 0.22699 0.25025 0.26361 1.17432 0.81385 0.74411 0.60343 0.92163 0.93600 0.76839 0.17379 0.22226 0.25911 1.17434 0.81374 0.75021 0.48106 0.91052 0.91902 0.77430 -0.11903 -0.11854 0.21847 1.17438 0.81401 0.75146 0.53924 0.92014 0.91832 0.77641 0.06878 0.17324 0.25344 1.17435 0.81382 0.75468 0.45063 0.92150 0.91560 0.76987 -0.20297 -0.22757 0.20753 1.17446 0.81413 0.75330 0.52634 0.92845 0.89475 0.74762 0.09199 0.04208 0.23136 1.17437 0.81397 0.74959 0.56836 0.92831 0.92935 0.75982 0.15156 0.16853 0.25446 1.17437 0.81397 0.74951 0.56864 0.94036 0.91529 0.76040 0.20320 0.10096 0.25407 1.17436 0.81399 0.75066 0.54739 0.93259 0.92470 0.76139 0.09059 0.12646 0.24875 1.17438 0.81399 0.75200 0.55939 0.91819 0.93685 0.75788 0.09855 0.16945 0.25379 1.17441 0.81410 0.75301 0.53619 0.91709 0.93365 0.75437 0.00049 0.12880 0.24870 1.17440 0.81414 0.75349 0.53784 0.93633 0.91581 0.75542 0.14000 -0.02338 0.24672 0.50903 0.26260 0.51407 0.26033 0.50776 0.26582 0.51286 0.27240 0.51641 0.24048 0.51864 0.25414 0.51621 0.25200 0.51582 0.26393 0.51648 0.24419 0.51593 0.25018 0.51957 0.25690 0.51640 0.24508 0.51632 0.25746 0.51620 0.25587</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.378401 -0.583458 0.369340 0.231194 0.454649 -0.460721 -0.708005 -0.616876 0.195914 -0.389422 0.422554 -0.204480 -0.498308 -0.480767 -0.370879 -0.434474 -0.260802 -0.250772 0.228374 0.225593 0.226418 0.214744 0.243117 0.227226 0.231786 0.220248 0.239327 0.233895 0.223529 0.238523 0.226212 0.227922</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">-4.12759713e-01 6.74866496e-02 -3.33893880e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0491 0.1715 -0.0849</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0664</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.8277 -91.8395 -112.2191</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0014 0.2946 -0.6827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1344 5.1226 -15.2570 -1.0014 0.2946 -0.6827</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.9649 -2.1618 0.0502 12.6850 2.1506 -6.1841 -4.7711 1.6608 1.0041 -1.4816</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5099.5850 -1214.4545 -153.3782 6.5898 11.1592 2.9603 -5.5180 5.5780 8.0650 -1073.6941 -1059.5385 -282.5834 2.4899 -2.2026 -3.8516</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-693.3863979</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.212E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.63E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.5346757,3.8085078,-11.3431835,-0.7445281,0.2189947,-0.5075444</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H14)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4127597 0.0674866 -0.0333894</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.42630953"
                        y3="0.67948345"
                        z3="0.11442587">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004796 -0.000028953 -0.000041776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021538 0.000029339 0.000095966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000043732 -0.000001342 -0.000009028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000750 -0.000051588 0.000010625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034082 0.000153007 -0.000015310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017198 -0.000035578 -0.000039369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024054 -0.000082607 0.000026337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017292 0.000013956 0.000002833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027584 -0.000090778 0.000004880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017720 0.000025725 -0.000018300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000116613 0.000126580 -0.000008947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005834 -0.000008579 -0.000004944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051581 -0.000064236 -0.000003355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000065523 -0.000062116 0.000009973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004091 0.000021537 -0.000002960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022878 -0.000072334 0.000001865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012213 0.000001948 -0.000002442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011632 -0.000023083 0.000002759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007993 0.000020839 -0.000022854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002147 0.000039133 -0.000009193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029827 0.000031565 0.000005974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000024138 0.000018880 -0.000009930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018072 0.000025289 -0.000002584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005158 -0.000000202 -0.000003881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010167 -0.000002725 0.000001519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000024033 0.000013511 0.000020296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012733 0.000011748 0.000012250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000014261 0.000009915 0.000002807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010859 -0.000004321 -0.000003756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001138 0.000008801 0.000003198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000017381 -0.000023592 -0.000001149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005951 0.000000260 -0.000001503</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.90602109"
                        y3="1.00896321"
                        z3="0.26296935"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.03118535"
                        y3="-0.70692817"
                        z3="0.12479256"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.36006835"
                        y3="-0.0526602"
                        z3="0.04179728"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.04399676"
                        y3="1.3319662"
                        z3="0.00782283"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.82108144"
                        y3="-0.02661368"
                        z3="-0.4358678"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43667137"
                        y3="1.6612068"
                        z3="0.04840854"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66481201"
                        y3="-1.04269696"
                        z3="0.09890645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78858214"
                        y3="-0.38062834"
                        z3="0.01189819"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.07609752"
                        y3="-1.74412664"
                        z3="0.13801856"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75546302"
                        y3="0.68992636"
                        z3="-0.05296655"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.38356914"
                        y3="-1.44834571"
                        z3="-0.12414409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.95691464"
                        y3="2.3707781"
                        z3="-0.05812952"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30456193"
                        y3="2.06286212"
                        z3="-0.08740244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.27787002"
                        y3="-1.72326152"
                        z3="0.04447489"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.15191793"
                        y3="0.38363652"
                        z3="-0.08279657"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65128105"
                        y3="-2.0022411"
                        z3="0.01480424"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.60043329"
                        y3="-0.9415203"
                        z3="-0.04964528"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.15144217"
                        y3="1.0088045"
                        z3="1.34651436"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.11737293"
                        y3="2.02783375"
                        z3="-0.11020808"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.79600177"
                        y3="0.1231473"
                        z3="-1.53721369"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.87108974"
                        y3="0.13152586"
                        z3="-0.12610918"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.72272886"
                        y3="2.72106794"
                        z3="0.03830685"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.39820359"
                        y3="-2.10531783"
                        z3="0.11138035"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.76717001"
                        y3="-2.78168714"
                        z3="0.31909772"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.13499256"
                        y3="-2.246911"
                        z3="-0.16142802"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.62378006"
                        y3="3.415182"
                        z3="-0.08357322"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.05800082"
                        y3="2.85790124"
                        z3="-0.13686207"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.57422699"
                        y3="-2.55991724"
                        z3="0.09434971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.87106825"
                        y3="1.21019458"
                        z3="-0.13230665"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.99735937"
                        y3="-3.04142629"
                        z3="0.04132128"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.67241798"
                        y3="-1.16569781"
                        z3="-0.07283583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H14/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h2-5,7-12H,1,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,18,17,16,2,10,15,14,13,7,8,11,1,3,5,9,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s5;s3s4;s4;s3;s9;s6s10;s5;s11s13;s9;s11;s15;s16s17;s2;s2;s6;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000148927</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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H14)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.42631"
                        y3="0.67948"
                        z3="0.11443"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.90602"
                        y3="1.00896"
                        z3="0.26297"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.03118"
                        y3="-0.70693"
                        z3="0.12479"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.36007"
                        y3="-0.05266"
                        z3="0.0418"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0440"
                        y3="1.33197"
                        z3="0.00782"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.82108"
                        y3="-0.02661"
                        z3="-0.43587"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43667"
                        y3="1.66121"
                        z3="0.04841"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66481"
                        y3="-1.0427"
                        z3="0.09891"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78858"
                        y3="-0.38063"
                        z3="0.0119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0761"
                        y3="-1.74413"
                        z3="0.13802"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75546"
                        y3="0.68993"
                        z3="-0.05297"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.38357"
                        y3="-1.44835"
                        z3="-0.12414"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.95692"
                        y3="2.37078"
                        z3="-0.05813"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30456"
                        y3="2.06286"
                        z3="-0.0874"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.27787"
                        y3="-1.72326"
                        z3="0.04448"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.15192"
                        y3="0.38364"
                        z3="-0.0828"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65128"
                        y3="-2.00224"
                        z3="0.0148"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.60043"
                        y3="-0.94152"
                        z3="-0.04965"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.15144"
                        y3="1.0088"
                        z3="1.34651"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.11737"
                        y3="2.02783"
                        z3="-0.11021"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.7960"
                        y3="0.12315"
                        z3="-1.53721"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.87109"
                        y3="0.13153"
                        z3="-0.12611"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.72273"
                        y3="2.72107"
                        z3="0.03831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.3982"
                        y3="-2.10532"
                        z3="0.11138"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.76717"
                        y3="-2.78169"
                        z3="0.3191"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.13499"
                        y3="-2.24691"
                        z3="-0.16143"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.62378"
                        y3="3.41518"
                        z3="-0.08357"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0580"
                        y3="2.8579"
                        z3="-0.13686"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.57423"
                        y3="-2.55992"
                        z3="0.09435"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.87107"
                        y3="1.2102"
                        z3="-0.13231"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.99736"
                        y3="-3.04143"
                        z3="0.04132"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.67242"
                        y3="-1.1657"
                        z3="-0.07284"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 18 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H14/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h2-5,7-12H,1,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,18,17,16,2,10,15,14,13,7,8,11,1,3,5,9,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s5;s3s4;s4;s3;s9;s6s10;s5;s11s13;s9;s11;s15;s16s17;s2;s2;s6;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;/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-30705.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=000148927-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000148927</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000147 0.000037 0.008426 0.001695</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.188249e-07</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">1145.1168075150</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.42631"
                                 y3="0.679483"
                                 z3="0.114426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.906021"
                                 y3="1.008963"
                                 z3="0.262969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.031185"
                                 y3="-0.706928"
                                 z3="0.124793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.360068"
                                 y3="-0.05266"
                                 z3="0.041797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.043997"
                                 y3="1.331966"
                                 z3="0.007823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.821081"
                                 y3="-0.026614"
                                 z3="-0.435868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.436671"
                                 y3="1.661207"
                                 z3="0.048409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.664812"
                                 y3="-1.042697"
                                 z3="0.098906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.788582"
                                 y3="-0.380628"
                                 z3="0.011898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.076098"
                                 y3="-1.744127"
                                 z3="0.138019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.755463"
                                 y3="0.689926"
                                 z3="-0.052967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.383569"
                                 y3="-1.448346"
                                 z3="-0.124144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.956915"
                                 y3="2.370778"
                                 z3="-0.05813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.304562"
                                 y3="2.062862"
                                 z3="-0.087402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.27787"
                                 y3="-1.723262"
                                 z3="0.044475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.151918"
                                 y3="0.383637"
                                 z3="-0.082797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.651281"
                                 y3="-2.002241"
                                 z3="0.014804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.600433"
                                 y3="-0.94152"
                                 z3="-0.049645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.151442"
                                 y3="1.008804"
                                 z3="1.346514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.117373"
                                 y3="2.027834"
                                 z3="-0.110208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.796002"
                                 y3="0.123147"
                                 z3="-1.537214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.87109"
                                 y3="0.131526"
                                 z3="-0.126109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.722729"
                                 y3="2.721068"
                                 z3="0.038307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.398204"
                                 y3="-2.105318"
                                 z3="0.11138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.76717"
                                 y3="-2.781687"
                                 z3="0.319098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.134993"
                                 y3="-2.246911"
                                 z3="-0.161428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.62378"
                                 y3="3.415182"
                                 z3="-0.083573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.058001"
                                 y3="2.857901"
                                 z3="-0.136862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.574227"
                                 y3="-2.559917"
                                 z3="0.09435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.871068"
                                 y3="1.210195"
                                 z3="-0.132307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.997359"
                                 y3="-3.041426"
                                 z3="0.041321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.672418"
                                 y3="-1.165698"
                                 z3="-0.072836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h2-5,7-12H,1,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,18,17,16,2,10,15,14,13,7,8,11,1,3,5,9,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s5;s3s4;s4;s3;s9;s6s10;s5;s11s13;s9;s11;s15;s16s17;s2;s2;s6;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.523209 0.000000 1.441654 2.545267 0.000000 2.881876 4.401758 2.480533 0.000000 2.472350 3.883898 2.849506 1.442779 0.000000 2.556624 1.548589 2.925865 5.203186 4.986295 0.000000 1.395538 2.563035 2.442815 2.483074 1.431638 3.812807 0.000000 2.463538 3.839487 1.407262 1.426118 2.456162 4.311958 2.812368 0.000000 4.347374 5.867069 3.835341 1.465984 2.508254 6.634264 3.817418 2.542646 0.000000 2.509316 2.878175 1.472345 3.831130 4.321219 2.514789 3.780483 2.511540 5.053726 0.000000 5.184487 6.676599 4.989469 2.509648 2.872784 7.619978 4.304376 3.837099 1.444006 6.322040 0.000000 2.900937 2.533037 2.478988 4.947481 5.155525 1.519839 4.287575 3.747460 6.265299 1.365905 7.452721 0.000000 3.786353 5.060217 4.293539 2.497852 1.444059 6.267010 2.498819 3.782390 2.875206 5.765077 2.461720 6.565884 0.000000 4.933115 6.309105 5.149317 2.876314 2.461505 7.433850 3.765182 4.300743 2.499348 6.595110 1.445493 7.553875 1.382686 0.000000 5.282744 6.764119 4.428018 2.543400 3.837555 7.314674 5.025183 3.020846 1.429381 5.354826 2.461923 6.669241 4.303093 3.788514 0.000000 6.587830 8.089559 6.281973 3.818901 4.302702 8.989309 5.734259 5.026762 2.485644 7.537928 1.429961 8.729972 3.762630 2.496506 2.822637 0.000000 6.643695 8.138903 5.829267 3.825399 4.977154 8.711322 6.269708 4.422268 2.469673 6.733456 2.838106 8.055118 5.136947 4.283592 1.401773 2.439790 0.000000 7.213161 8.732804 6.638058 4.333489 5.171341 9.473708 6.574985 5.268312 2.867907 7.720656 2.462832 8.998595 4.924085 3.781370 2.452402 1.399395 1.424841 0.000000 2.145361 1.110991 2.988616 4.814843 4.332162 2.167347 3.079073 4.233411 6.244646 3.193032 7.054471 2.873030 5.470220 6.696801 7.106022 8.448642 8.468904 9.074599 0.000000 2.174444 1.105454 3.447656 4.939538 4.134073 2.195909 2.710302 4.625156 6.379334 3.920913 7.002082 3.486385 5.086130 6.422071 7.415779 8.431210 8.752663 9.209825 1.778095 0.000000 2.941575 2.194856 3.330992 5.395298 5.141005 1.111765 4.020564 4.593780 6.783088 3.041576 7.716790 2.153244 6.351031 7.502164 7.480015 9.069093 8.847747 9.572845 3.084758 2.474816 0.000000 3.496373 2.186955 3.938379 6.236140 5.950967 1.106109 4.694087 5.341794 7.678016 3.376362 8.644916 2.169958 7.186134 8.400764 8.359120 10.026272 9.759527 10.526636 2.428050 2.582975 1.774007 0.000000 2.160761 2.783620 3.442932 3.468663 2.179145 4.168259 1.097833 3.910088 4.685138 4.666853 4.918137 4.948785 2.704163 4.082660 5.979707 6.323743 7.154732 7.307849 3.246829 2.497389 4.321628 4.893021 0.000000 3.445046 4.693240 2.149954 2.189343 3.457037 4.917553 3.907568 1.095627 2.786841 2.702274 4.217347 4.046013 4.679799 4.971738 2.704037 5.190011 4.051948 5.134854 5.030915 5.564554 5.198514 5.917124 5.005368 0.000000 3.483931 3.958429 2.209989 4.159820 4.943147 3.518373 4.645730 2.737239 5.158908 1.097614 6.533759 2.141730 6.368595 7.025480 5.162181 7.619355 6.472762 7.602878 4.164086 5.013865 4.000014 4.280110 5.608031 2.472372 0.000000 3.997104 3.505881 3.476650 5.920450 6.225371 2.259110 5.384701 4.636855 7.172792 2.140446 8.419980 1.097148 7.644937 8.598058 7.434187 9.652600 8.791447 9.823190 3.720342 4.394499 2.761318 2.489990 6.030278 4.746751 2.474566 0.000000 4.101988 5.140922 4.907550 3.480113 2.189536 6.451092 2.709115 4.643970 3.971656 6.352690 3.460062 6.980623 1.096543 2.157270 5.399631 4.651669 6.206763 5.898794 5.535210 4.940038 6.505736 7.277880 2.450052 5.617684 7.075441 8.076436 0.000000 5.906464 7.216373 6.219026 3.972673 3.460029 8.395818 4.654941 5.397183 3.481612 7.673421 2.190590 8.597726 2.158252 1.096450 4.650650 2.705838 4.898568 4.101500 7.589179 7.223276 8.433577 9.336054 4.785895 6.053141 8.120682 9.653231 2.497766 0.000000 5.147661 6.542053 4.053824 2.786267 4.215790 6.899183 5.185123 2.704676 2.191357 4.721540 3.460997 6.064541 4.971527 4.683643 1.094346 3.916680 2.152088 3.434802 6.861995 7.313249 7.102158 7.919925 6.225903 2.024212 4.352864 6.721386 6.052835 5.622081 0.000000 7.320810 8.788289 7.168163 4.687668 4.918570 9.775459 6.326424 5.981216 3.471777 8.482838 2.180082 9.628926 4.083264 2.704812 3.919324 1.096734 3.439370 2.170243 9.145117 9.025580 9.828921 10.796181 6.766831 6.230348 8.630270 10.586486 4.785791 2.449932 5.013410 0.000000 7.423883 8.883591 6.465307 4.707718 5.954850 9.331757 7.186340 5.072876 3.458238 7.192088 3.933724 8.532598 6.208554 5.379209 2.166612 3.430794 1.095618 2.186682 9.192978 9.569181 9.477842 10.367350 8.119468 4.494684 6.775210 9.169090 7.285906 5.976303 2.471079 4.343938 0.000000 8.308379 9.827940 7.719781 5.428909 6.238768 10.561384 7.651486 6.340750 3.963294 8.770152 3.457219 10.060089 5.894306 4.665433 3.442034 2.170820 2.189173 1.095420 10.161262 10.297575 10.648631 11.616291 8.355088 6.145671 8.601842 10.861722 6.817134 4.798815 4.332086 2.508100 2.517382 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H14</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="C"
                                 id="a1"
                                 x3="2.356635"
                                 y3="0.666614"
                                 z3="-0.123454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.837608"
                                 y3="0.988903"
                                 z3="-0.27517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.956132"
                                 y3="-0.718288"
                                 z3="-0.120462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.43256"
                                 y3="-0.053975"
                                 z3="-0.043764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.023123"
                                 y3="1.329335"
                                 z3="-0.023133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.748671"
                                 y3="-0.043437"
                                 z3="0.433608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.370816"
                                 y3="1.652762"
                                 z3="-0.066895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.588468"
                                 y3="-1.048487"
                                 z3="-0.091336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.862335"
                                 y3="-0.376094"
                                 z3="-0.010701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.997012"
                                 y3="-1.759614"
                                 z3="-0.123699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.825051"
                                 y3="0.69878"
                                 z3="0.043851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.305632"
                                 y3="-1.466398"
                                 z3="0.135597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.019994"
                                 y3="2.372611"
                                 z3="0.032813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.368824"
                                 y3="2.070224"
                                 z3="0.065055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.356831"
                                 y3="-1.71707"
                                 z3="-0.03034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.222683"
                                 y3="0.398215"
                                 z3="0.076635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.731313"
                                 y3="-1.990418"
                                 z3="0.002023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.676339"
                                 y3="-0.925449"
                                 z3="0.056253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.082981"
                                 y3="0.977352"
                                 z3="-1.358665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.052928"
                                 y3="2.010494"
                                 z3="0.088173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.724219"
                                 y3="0.117023"
                                 z3="1.53346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.799273"
                                 y3="0.107635"
                                 z3="0.122335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.660986"
                                 y3="2.711553"
                                 z3="-0.067005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.317737"
                                 y3="-2.110136"
                                 z3="-0.093571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.684052"
                                 y3="-2.797664"
                                 z3="-0.294773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.053952"
                                 y3="-2.267477"
                                 z3="0.18057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.682807"
                                 y3="3.415911"
                                 z3="0.048191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.11917"
                                 y3="2.868621"
                                 z3="0.106856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.656442"
                                 y3="-2.556891"
                                 z3="-0.072155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.938618"
                                 y3="1.227996"
                                 z3="0.118183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.081423"
                                 y3="-3.028459"
                                 z3="-0.01448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.749185"
                                 y3="-1.145232"
                                 z3="0.081607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h2-5,7-12H,1,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,12,18,17,16,2,10,15,14,13,7,8,11,1,3,5,9,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s1s5;s3s4;s4;s3;s9;s6s10;s5;s11s13;s9;s11;s15;s16s17;s2;s2;s6;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1166627 0.2443523 0.2018823</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= 9316 NPrTT= 48006 LenC2= 8381 LenP2D= 27980.</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= 208 RedAO= T EigKep= 2.32D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 203 204 204 204 205 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-693.154006876894</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.249287655151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095280778257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.379944850105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130657194953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.375182477749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004762372356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.385760833181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010578355432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386364741276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000603908096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386377014701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012273425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386386001801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008987100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386390780743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004778942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386390750752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386390982780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386391056499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386391073189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386391073481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386391073502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.386391073513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-693.386391074</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.896778437051e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.898984951368e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.370803909075e+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=240953522.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151246 IEndB=      151246 NGot=   402653184 MDV=   166264223</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264223 LenY=   166220518</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652652 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=240811803.</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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.06D-15 1.01D-09 XBig12= 1.25D+03 2.70D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.06D-15 1.01D-09 XBig12= 1.92D+02 2.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.06D-15 1.01D-09 XBig12= 1.18D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.06D-15 1.01D-09 XBig12= 5.52D-04 1.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 9.06D-15 1.01D-09 XBig12= 6.92D-08 1.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 9.06D-15 1.01D-09 XBig12= 8.69D-12 1.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.06D-15 1.01D-09 XBig12= 3.27D-15 4.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 462 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 216.94 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">364.785 0.546 202.832 0.285 1.924 83.206</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">742.538 -2.371 448.073 0.550 7.317 132.451</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">PT2074.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T15:15:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.91623 -9.91504 -9.91392 -9.91340 -9.91216 -9.91187 -9.90524 -9.90503 -9.90460 -9.90389 -9.90387 -9.90367 -9.90346 -9.90333 -9.90219 -9.90205 -9.90127 -9.90057 -0.80150 -0.77919 -0.74901 -0.72138 -0.70368 -0.68772 -0.67216 -0.65124 -0.63584 -0.58471 -0.56453 -0.55188 -0.54283 -0.52677 -0.49440 -0.46494 -0.45522 -0.45174 -0.42793 -0.41521 -0.40457 -0.39985 -0.38344 -0.37995 -0.37384 -0.37025 -0.35594 -0.35451 -0.34896 -0.33960 -0.33417 -0.32333 -0.31351 -0.30565 -0.29226 -0.28584 -0.28223 -0.27622 -0.25722 -0.24487 -0.21371 -0.19728 -0.18100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.07413 -0.05992 -0.04205 -0.00841 0.00636 0.04618 0.08762 0.09333 0.09858 0.10833 0.11317 0.11500 0.11908 0.12413 0.13252 0.13330 0.14362 0.15127 0.15271 0.16037 0.17900 0.18440 0.18953 0.19678 0.20471 0.20923 0.21508 0.22227 0.22751 0.23548 0.24397 0.24990 0.25649 0.26123 0.27100 0.27316 0.27964 0.28655 0.29946 0.30404 0.30806 0.31605 0.31744 0.32299 0.33647 0.33852 0.34686 0.34876 0.35151 0.35857 0.36101 0.36414 0.37137 0.37430 0.37816 0.38669 0.38847 0.39309 0.39773 0.40042 0.40987 0.41588 0.41715 0.42515 0.42890 0.43607 0.44077 0.45479 0.47907 0.48435 0.48754 0.49453 0.50519 0.51360 0.52952 0.54303 0.54714 0.55420 0.56204 0.56571 0.59377 0.60384 0.61246 0.62275 0.62610 0.63184 0.65709 0.67445 0.68455 0.70516 0.72517 0.74324 0.77702 0.82372 0.83418 0.85539 0.88100 0.89149 0.93120 0.93482 0.93920 0.94912 0.96422 0.97678 0.98975 0.99983 1.00516 1.01636 1.04690 1.05492 1.09121 1.10453 1.12655 1.14602 1.15825 1.18088 1.19418 1.19878 1.21932 1.24198 1.24729 1.28157 1.31517 1.33159 1.38702 1.41167 1.43325 1.44712 1.50785 22.26321 22.44769 22.48381 22.52177 22.57666 22.58845 22.59723 22.64053 22.64644 22.66499 22.69104 22.71510 22.73102 22.76958 22.77137 22.78742 22.79496 22.82492</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.378412 -0.583454 0.369359 0.231188 0.454666 -0.460719 -0.708026 -0.616880 0.195896 -0.389426 0.422558 -0.204479 -0.498313 -0.480766 -0.370866 -0.434476 -0.260805 -0.250774 0.228370 0.225590 0.226415 0.214743 0.243121 0.227228 0.231787 0.220247 0.239328 0.233892 0.223527 0.238523 0.226212 0.227922</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">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="18">0.378412 -0.129494 0.369359 0.231188 0.454666 -0.019561 -0.464905 -0.389653 0.195896 -0.157639 0.422558 0.015768 -0.258984 -0.246874 -0.147339 -0.195953 -0.034593 -0.022852</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">4.13022278e-01 6.61954883e-02 3.27394408e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.64785101e+02 5.46449606e-01 2.02832441e+02 2.85017562e-01 1.92374174e+00 8.32056351e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0005 0.0002 0.0004 6.8137 7.7280 16.4935 64.4959 71.1167 131.1192</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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</module>
