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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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-KIMIK6015</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">EGARCIA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">preopt freq loose</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2023</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:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</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=(maxstep=5,loose,modredundant)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Dichloromethane)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=GD3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(xqc,maxcyc=512)</scalar>
               </parameter>
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                      id="zmat"
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                        x3="-4.29818"
                        y3="2.50129"
                        z3="-1.06488"/>
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                        x3="-2.02181"
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                  <bond atomRefs2="a8 a53" order="S"/>
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                  <bond atomRefs2="a17 a20" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
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                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
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               <formula concise="C24H35AuO2P"/>
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                  <scalar units="unit:dalton">548.1959109999999</scalar>
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               <list cmlx:templateRef="charge">
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                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18.C3H9P.2CH4O.Au/c1-14(2)18-12-16-10-6-7-11-17(16)13-19(18)15-8-4-3-5-9-15;1-4(2)3;2*1-2;/h3-11,18H,12H2,1-2H3;1-3H3;2*2H,1H3;/rC22H27AuP.2CH4O/c1-16(2)20-15-18-13-9-10-14-19(18)22(23-24(3,4)5)21(20)17-11-7-6-8-12-17;2*1-2/h6-14,20H,15H2,1-5H3;2*2H,1H3">
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               </formula>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-183030.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=41GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=Ph-TS10-12.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(maxstep=5,loose,modredundant) B3LYP genecp SCRF=(PCM,Solvent=D</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,8=3,13=1,38=5,53=9/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</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=-1,8=5,14=-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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3</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=2,7=512,8=3,13=1,38=5,53=9/2,8</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=-1,8=5,14=-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=2,8=2,9=2,10=2,19=2,28=1/1</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">preopt freq loose</scalar>
                  </module>
                  <module cmlx:templateRef="l101.modredundant">
                     <list cmlx:templateRef="modred">
                        <scalar dataType="xsd:string" dictRef="x:restriction">B</scalar>
                        <scalar dataType="xsd:string" dictRef="x:action">F</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="2">39 40</array>
                     </list>
                     <list cmlx:templateRef="modred">
                        <scalar dataType="xsd:string" dictRef="x:restriction">B</scalar>
                        <scalar dataType="xsd:string" dictRef="x:action">F</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="2">40 41</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">12 12 12 12 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">0 0 0 0 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 13 13 13 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 39 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 9 37 3 7 5 35 6 35 37 8 34 39 53 10 11 39 13 17 39 14 15 16 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4163 1.5146 1.3942 1.4062 1.4884 1.0874 1.3963 1.0865 1.396 1.3985 1.3602 2.0849 1.5209 1.54 1.0921 1.099 1.5298 1.4928 1.4929 1.4052 1.0982 1.095 1.0906 1.0996 1.0955 1.0895 1.839 1.8389 1.8393 2.3567 1.0952 1.0939 1.0938 1.0951 1.0939 1.0939 1.0939 1.094 1.0951 1.0868 1.0878 1.2829 1.4423 0.999 1.4414 1.6769 1.0956 1.0907 1.0941 0.971 1.4406 1.0916 1.0949 1.0955 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 39 1 1 1 10 10 11 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 8 8 8 9 9 12 40 40 42 41 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 39 39 39 41 41 41 42 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 37 37 3 7 7 5 35 35 35 37 37 8 34 34 39 53 53 10 11 39 11 39 39 17 39 39 14 15 16 15 16 16 18 19 20 19 20 20 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 9 12 40 12 40 40 42 43 43 44 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">117.6649 120.7419 121.5926 117.6549 120.1587 122.1656 118.7884 121.527 119.6845 120.5022 120.0555 119.4406 118.2102 118.876 122.8731 117.8486 125.2715 116.7878 111.0138 109.786 107.2426 107.148 113.6255 107.9624 114.7377 122.0114 123.0358 108.5182 109.5623 112.6739 106.2515 109.5806 110.0394 107.4421 109.9103 114.4351 106.8754 108.0472 109.8168 103.9799 104.0181 114.9366 104.065 114.7314 113.7942 110.5761 109.4421 109.4236 109.3825 109.3602 108.6253 110.6317 109.3924 109.4569 109.3939 109.3356 108.5979 109.3496 109.3399 110.7295 108.5943 109.3722 109.421 120.026 119.7757 120.1977 120.5981 119.4209 119.9786 110.6002 120.663 106.43 121.1719 103.3757 88.6524 99.7407 114.8262 109.784 164.8878 111.6022 107.107 109.3896 109.5386 109.7198 109.4304 113.7443 113.8056 108.8751 106.3502 110.6311 111.4029 109.3031 109.2533 109.8173 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.9839 120.0113 119.994 119.9811 120.0249</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A113 A114 A115 A116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">7 39 7 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">34 40 34 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">21 41 21 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">56 14 56 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.8309</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">189.58</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.7495</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">187.5296</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="154">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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 34 34 2 2 2 8 8 8 7 7 7 53 53 53 7 7 39 39 1 1 1 10 10 10 11 11 11 17 17 17 39 39 39 13 13 13 39 39 39 13 13 13 17 17 17 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 8 8 9 9 12 12 40 43 40 40 40 42 42 42 41 41 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 21 21 21 21 21 21 39 39 39 39 39 39 53 53 53 53 39 39 39 39 39 39 39 39 39 13 13 13 13 13 13 17 17 17 17 17 17 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 42 42 43 43 43 43 43 43 44 44 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">3 7 3 7 10 11 39 10 11 39 4 38 4 38 5 35 5 35 8 34 8 34 4 36 4 36 3 36 3 36 1 38 1 38 39 53 39 53 22 26 30 22 26 30 9 12 40 9 12 40 54 55 54 55 8 12 40 8 12 40 8 12 40 14 15 16 14 15 16 18 19 20 18 19 20 8 9 40 8 9 40 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 42 43 42 43 42 43 44 44 45 46 47 45 46 47 48 49 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">-179.2402 2.3805 1.0673 -177.312 162.2691 -79.446 37.6071 -18.0412 100.2437 -142.7032 -0.9263 179.6339 179.3935 -0.0464 179.6635 -0.298 -1.9919 178.0466 -23.0482 154.6967 158.6476 -23.6075 -0.6232 179.6508 179.4156 -0.3105 -179.7017 0.0232 0.7824 -179.4928 -179.534 -0.0972 -0.0158 179.4209 -1.0334 175.3539 -178.6821 -2.2948 97.7186 -141.2584 -21.9269 -85.2057 35.8173 155.1488 42.7322 -107.2305 154.3553 -133.9641 76.0732 -22.341 -106.7797 73.215 69.6421 -110.3632 -59.0032 90.7826 -172.5794 177.9328 -32.2813 64.3566 59.2401 -150.974 -54.3361 81.7018 -33.9077 -156.7665 -93.1197 151.2707 28.4119 75.6214 -40.3183 -164.4161 -109.6166 134.4438 10.346 -13.3176 -160.1134 95.0409 172.294 25.4981 -79.3475 54.5397 -66.0198 175.0596 -54.1403 -174.6998 66.3796 -179.2171 60.2234 -58.6972 -53.8519 -174.4285 66.6939 54.7934 -65.7832 175.3393 179.7756 59.199 -59.6786 -66.2803 174.9416 54.3035 -174.8974 66.3245 -54.3136 59.5234 -59.2547 -179.8928 112.0889 -127.8987 -133.8747 -13.8623 -10.9194 109.0929 -6.9853 -127.9479 -56.0038 63.879 -177.6111 55.3741 175.2568 -66.2332 119.3035 -115.221 50.3997 168.9909 -68.5528 178.4201 -62.9887 59.4676 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">5.00e-02</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">345</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">378</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>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 49 out of a maximum of 345</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="335">0.00079 0.00109 0.00309 0.00437 0.00527 0.00641 0.00648 0.00851 0.00865 0.00972 0.01005 0.01273 0.01349 0.01376 0.01525 0.01634 0.01730 0.01834 0.01965 0.02071 0.02085 0.02099 0.02112 0.02127 0.02133 0.02140 0.02149 0.02156 0.02160 0.02163 0.02174 0.02223 0.02272 0.02398 0.02557 0.02958 0.03282 0.03530 0.03843 0.03992 0.04362 0.04565 0.05108 0.05771 0.05816 0.05882 0.05935 0.06005 0.06019 0.06047 0.06310 0.06676 0.06885 0.07066 0.07104 0.07410 0.07571 0.07702 0.07915 0.08022 0.08134 0.08554 0.08703 0.09286 0.09459 0.10285 0.11600 0.12821 0.13909 0.14725 0.14858 0.15458 0.15857 0.15888 0.15940 0.15975 0.15985 0.15995 0.15996 0.15998 0.15999 0.15999 0.16000 0.16001 0.16003 0.16004 0.16010 0.16014 0.16020 0.16038 0.16063 0.16068 0.16100 0.16123 0.16150 0.16198 0.16238 0.16318 0.16572 0.16646 0.16856 0.16942 0.17414 0.17846 0.18828 0.21095 0.21760 0.22000 0.22014 0.22105 0.22599 0.22929 0.23314 0.23453 0.23502 0.24484 0.24924 0.24987 0.26914 0.27281 0.28070 0.29352 0.29882 0.30437 0.31274 0.32700 0.33531 0.33667 0.33713 0.33719 0.33730 0.33746 0.33824 0.33973 0.34174 0.34217 0.34228 0.34236 0.34252 0.34261 0.34277 0.34286 0.34344 0.34361 0.34367 0.34374 0.34382 0.34409 0.34430 0.34476 0.34691 0.34729 0.34953 0.35066 0.35119 0.35187 0.35221 0.35240 0.35431 0.38050 0.39303 0.39518 0.40693 0.41530 0.42103 0.42994 0.44159 0.45311 0.45955 0.46086 0.46183 0.46448 0.46478 0.46794 0.46898 0.49105 0.51424 0.53249 0.57005 0.64049 0.87342 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.63072601e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="335">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
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                     </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">0.000147 0.000019 0.009790 0.002227</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">-1.017730e-06</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="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 13 13 13 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 39 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 9 37 3 7 5 35 6 35 37 8 34 39 53 10 11 39 13 17 39 14 15 16 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4158 1.5137 1.3942 1.4057 1.4835 1.0873 1.3959 1.0865 1.3965 1.3987 1.3635 2.0859 1.5254 1.4932 1.0918 1.0987 1.5296 1.489 1.4947 1.4066 1.1003 1.0958 1.0879 1.1008 1.0937 1.0901 1.8388 1.8387 1.8378 2.3494 1.0951 1.094 1.0939 1.095 1.0939 1.094 1.094 1.0938 1.0951 1.0867 1.0877 1.2829 1.4423 1.0007 1.4405 1.68 1.0954 1.0912 1.0941 0.9711 1.4412 1.0898 1.0951 1.095 1.4058 1.4075 1.3968 1.0845 1.3969 1.0862 1.3976 1.0867 1.3975 1.0867 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0013|-DE/DX =    0.0015|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 39 1 1 1 10 10 11 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 8 8 8 9 9 12 40 40 42 41 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 39 39 39 41 41 41 42 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 37 37 3 7 7 5 35 35 35 37 37 8 34 34 39 53 53 10 11 39 11 39 39 17 39 39 14 15 16 15 16 16 18 19 20 19 20 20 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 9 12 40 12 40 40 42 43 43 44 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">117.4694 120.5781 121.9516 117.9822 120.0354 121.9607 118.7252 121.3249 119.9499 120.4216 119.9922 119.5855 118.6983 120.8367 120.3281 117.5497 121.8958 120.5076 110.8757 109.9869 107.5681 107.1091 113.5083 107.7343 114.8979 122.4878 122.3848 107.823 109.3718 113.5945 106.52 109.1403 110.124 106.6177 111.3784 114.1503 107.2648 107.1884 109.8732 104.1547 104.0374 114.8001 104.3115 112.1577 116.1004 110.6307 109.4109 109.4069 109.398 109.354 108.6081 110.8631 109.2139 109.1873 109.4618 109.6718 108.4002 109.4009 109.4528 110.5373 108.6185 109.3947 109.4061 119.9966 119.8259 120.1764 120.5238 119.481 119.9927 110.27 120.6294 109.8374 120.4302 103.9205 86.755 101.7674 113.8066 109.0924 166.5192 111.514 107.2342 109.4546 109.7454 109.5812 109.261 111.3221 117.4554 108.8312 106.5509 110.376 111.3817 109.5407 109.0002 109.9146 120.7904 121.0469 118.0324 120.9061 119.5066 119.5757 121.1254 118.988 119.8841 120.3806 119.5537 120.065 120.1205 119.6569 120.2225 119.424 120.2879 120.2865</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">7 39 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">34 40 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">21 41 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">56 14 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.5235</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">190.7018</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.41</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="153">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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 34 34 2 2 2 8 8 8 7 7 7 53 53 53 7 7 39 39 1 1 1 10 10 10 11 11 11 17 17 17 39 39 39 13 13 13 39 39 39 13 13 13 17 17 17 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 8 8 9 9 12 12 40 43 40 40 40 42 42 42 41 41 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 21 21 21 21 21 21 39 39 39 39 39 39 53 53 53 53 39 39 39 39 39 39 39 39 39 13 13 13 13 13 13 17 17 17 17 17 17 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 42 42 43 43 43 43 43 43 44 44 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">3 7 3 7 10 11 39 10 11 39 4 38 4 38 5 35 5 35 8 34 8 34 4 36 4 36 3 36 3 36 1 38 1 38 39 53 39 53 22 26 30 22 26 30 9 12 40 9 12 40 54 55 54 55 8 12 40 8 12 40 8 12 40 14 15 16 14 15 16 18 19 20 18 19 20 8 9 40 8 9 40 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 42 43 42 43 42 43 44 44 45 46 47 45 46 47 48 49 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-179.7566 1.9028 0.5752 -177.7654 162.9511 -78.7709 38.3027 -17.3856 100.8924 -142.034 -0.8298 179.7465 179.5172 0.0935 -179.7512 0.2861 -1.4445 178.5928 -23.0785 152.6814 158.6488 -25.5913 -0.8986 179.4721 179.1391 -0.4901 -179.659 -0.0311 0.6432 -179.7289 -179.4862 -0.0654 0.213 179.6338 -0.6049 176.9156 -176.387 1.1334 85.4844 -156.5067 -37.5152 -99.7564 18.2525 137.244 42.2215 -105.5726 156.1672 -135.3351 76.8708 -21.3894 -115.5531 60.2148 61.8952 -122.3369 -59.1908 88.6772 -176.8518 177.7624 -34.3696 60.1014 59.3422 -152.7897 -58.3187 75.9023 -39.5431 -163.016 -98.7111 145.8434 22.3705 88.5759 -28.1319 -153.2733 -96.8044 146.4878 21.3464 -21.159 -165.7204 90.0296 164.6281 20.0667 -84.1833 54.8587 -65.7343 175.3945 -54.1575 -174.7505 66.3783 177.8843 57.2913 -61.5798 -53.1238 -173.8154 67.8115 55.6904 -65.0012 176.6257 -177.859 61.4494 -56.9237 -65.7831 175.3117 54.7405 -174.6836 66.4112 -54.16 61.3702 -57.5351 -178.1062 75.956 -163.982 -168.8073 -48.7453 -47.4559 72.6061 41.9455 -78.6133 -60.0792 60.086 178.5017 52.7876 172.9528 -68.6315 106.7482 -126.8613 56.0659 174.9215 -62.6916 -176.3351 -57.4795 64.9074 174.6979 -4.0552 -1.1945 -179.9477 -175.0577 4.3588 0.8237 -179.7598 0.6595 -179.0501 179.4118 -0.2978 0.088 -179.8692 -179.3233 0.7195 0.2792 179.8258 179.9873 -0.4661 -0.6479 179.8055 179.3091</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="62">1 2 3 4 7 8 9 12 13 17 22 26 30 35 37 39 43 49 53 54 55 56 58 60 5 6 10 11 14 15 16 18 19 20 23 24 25 27 28 29 31 32 33 36 38 40 42 45 46 47 48 50 51 52 57 59 61 62 63 21 41 44</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31G*</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">34</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">79</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">19</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">13.2051000 6.6025500</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">426.84667900 37.00708300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">10.4520200 5.2260100</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">261.19958000 26.96249600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">7.8511000 3.9255500</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">124.79066600 16.30072600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">4.7898200 2.3949100</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">30.49008900 5.17107400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">62</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">63</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">63</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</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">T</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0775416745</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.097168"
                                 y3="-3.018142"
                                 z3="-0.502336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.055337"
                                 y3="-2.377071"
                                 z3="0.014057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.106724"
                                 y3="-3.192223"
                                 z3="0.469589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.107919"
                                 y3="-5.199459"
                                 z3="-0.117563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-1.998117"
                                 y3="-2.719377"
                                 z3="0.874851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.17533"
                                 y3="-6.282582"
                                 z3="-0.170114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.141202"
                                 y3="-0.891186"
                                 z3="0.028713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.017895"
                                 y3="-0.179872"
                                 z3="0.002973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.236861"
                                 y3="-2.140668"
                                 z3="-0.976748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-4.544652"
                                 z3="-0.574075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.014138"
                                 y3="-5.029503"
                                 z3="-1.026513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="2.382075"
                                 y3="-1.096359"
                                 z3="-0.122321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.283829"
                                 y3="-0.379839"
                                 z3="-0.687271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a41"
                                 x3="4.167071"
                                 y3="0.360239"
                                 z3="-1.554617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.496278"
                                 y3="1.081095"
                                 z3="-0.943634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="5.291466"
                                 y3="-0.404921"
                                 z3="-2.029403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a44"
                                 x3="5.071137"
                                 y3="1.996154"
                                 z3="0.342728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.911487"
                                 y3="-0.764226"
                                 z3="-1.200882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.892505"
                                 y3="-1.254152"
                                 z3="-2.586558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.896665"
                                 y3="0.213732"
                                 z3="-2.698835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.0016"
                                 y3="2.242052"
                                 z3="0.213155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="4.32484"
                                 y3="3.174366"
                                 z3="0.705948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.305017"
                                 y3="2.84644"
                                 z3="0.906065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.746769"
                                 y3="3.629942"
                                 z3="1.607993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.310817"
                                 y3="3.905187"
                                 z3="-0.109415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="1.091688"
                                 y3="1.184641"
                                 z3="-0.088121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="1.555397"
                                 y3="1.851775"
                                 z3="-1.23534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="0.558451"
                                 y3="1.960575"
                                 z3="0.958137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="1.465493"
                                 y3="3.241582"
                                 z3="-1.342635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.97013"
                                 y3="1.277248"
                                 z3="-2.056312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="0.474901"
                                 y3="3.351201"
                                 z3="0.855617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.199237"
                                 y3="1.461359"
                                 z3="1.853447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="0.922584"
                                 y3="3.997387"
                                 z3="-0.29985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="1.816618"
                                 y3="3.733275"
                                 z3="-2.245879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="0.060867"
                                 y3="3.927168"
                                 z3="1.678917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="0.855981"
                                 y3="5.078412"
                                 z3="-0.383727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a44 a49" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a59" order="S"/>
                           <bond atomRefs2="a56 a61" order="S"/>
                           <bond atomRefs2="a56 a60" order="S"/>
                           <bond atomRefs2="a58 a62" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                        </bondArray>
                        <formula concise="C24H35AuO2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">548.1959109999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H18.C3H9P.2CH4O.Au/c1-14(2)18-12-16-10-6-7-11-17(16)13-19(18)15-8-4-3-5-9-15;1-4(2)3;2*1-2;/h3-11,18H,12H2,1-2H3;1-3H3;2*2H,1H3;/rC22H27AuP.2CH4O/c1-16(2)20-15-18-13-9-10-14-19(18)22(23-24(3,4)5)21(20)17-11-7-6-8-12-17;2*1-2/h6-14,20H,15H2,1-5H3;2*2H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,60,56,58,4,35,54,55,37,3,9,7,12,53,1,2,39,8;22,26,30,21;43,41;49,44;34/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s13;s13;s12;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s7s21;s3s4;s35;s1s4;s37;s8s9s12;s39;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.0993,-3.1526,-.5165;-.0142,-2.4972,.0624;-1.0497,-3.2922,.5836;.113,-5.3173,-.0451;-1.9126,-2.8014,1.0273;.1668,-6.4016,-.0871;-.0807,-1.0153,.0728;1.0804,-.3071,-.0235;2.2103,-2.2855,-1.0691;3.1241,-2.8662,-1.2091;1.9241,-1.8907,-2.0537;3.2533,-1.1823,.9785;3.2322,-.1963,2.0941;4.0378,.5316,1.9155;3.4749,-.7053,3.0337;2.287,.3338,2.1888;4.3508,-2.1943,1.0538;3.962,-3.0368,1.6461;5.2217,-1.7992,1.5844;4.656,-2.594,.0867;-3.9227,1.1964,.0633;-4.6897,1.4689,1.7121;-5.5965,2.0759,1.6203;-3.9756,1.9789,2.3654;-4.9435,.5033,2.1589;-3.6884,2.8915,-.6092;-4.6267,3.4554,-.5812;-3.3349,2.8233,-1.6422;-2.9288,3.4111,-.0179;-5.2834,.4897,-.95;-5.5576,-.4931,-.5554;-4.9438,.3692,-1.9826;-6.1591,1.1471,-.9293;-1.9177,-.0276,.0992;-.9864,-4.686,.5407;-1.7969,-5.277,.9587;1.152,-4.5447,-.5741;2.0141,-5.0295,-1.0265;2.3821,-1.0964,-.1223;3.2838,-.3798,-.6873;4.1671,.3602,-1.5546;4.4963,1.0811,-.9436;5.2915,-.4049,-2.0294;5.0711,1.9962,.3427;5.9115,-.7642,-1.2009;4.8925,-1.2542,-2.5866;5.8967,.2137,-2.6988;6.0016,2.2421,.2132;4.3248,3.1744,.7059;3.305,2.8464,.9061;4.7468,3.6299,1.608;4.3108,3.9052,-.1094;1.0917,1.1846,-.0881;1.5554,1.8518,-1.2353;.5585,1.9606,.9581;1.4655,3.2416,-1.3426;1.9701,1.2772,-2.0563;.4749,3.3512,.8556;.1992,1.4614,1.8534;.9226,3.9974,-.2999;1.8166,3.7333,-2.2459;.0609,3.9272,1.6789;.856,5.0784,-.3837;/R:/0/N:13,17,22,26,30,60,56,58,4,35,54,55,37,3,9,12,53,1,2,39,8,7,34,21;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1730466 0.1023993 0.0715857</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="8">Defaulting to unpruned grid for atomic number 79.</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= 505 507 507 507 507 MxSgAt= 63 MxSgA2= 63.</array>
                     </list>
                  </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>
                     </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="8">Defaulting to unpruned grid for atomic number 79.</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= 507 507 507 508 508 MxSgAt= 63 MxSgA2= 63.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.66891447e+00 1.17633813e+00 5.31518689e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="63">6 6 6 6 1 1 6 6 6 1 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 6 1 8 1 6 8 1 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000279565 0.000474688 -0.000172441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000695584 -0.000526548 0.000653211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297747 0.000218651 0.000074708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090636 0.000220739 0.000003836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001683 -0.000036960 -0.000088711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006771 0.000039014 0.000017884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001328370 0.002556393 0.000293180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003223615 0.016010603 -0.003426921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108040 -0.000231163 0.000131114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061689 -0.000075036 0.000245450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002509 -0.000297636 0.000015895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075653 0.000478542 0.000912548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000366406 -0.000825564 -0.000114940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821581 0.000402602 -0.000379393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217859 -0.000308582 -0.000012970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002689979 -0.001075594 0.000034542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100642 0.000346082 -0.000523455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038717 0.000021732 -0.000055871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000122367 0.000006102 0.000009999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069187 -0.000032451 -0.000082929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317915 0.000101738 -0.000372969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000124446 -0.000074076 0.000059054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026381 -0.000097083 -0.000079119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042610 0.000010218 -0.000031282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055226 -0.000033207 0.000058876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190982 0.000030797 0.000055462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010054 -0.000153729 0.000000814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048631 0.000042447 0.000016195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000130729 -0.000104848 0.000028288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090623 0.000124988 0.000060229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039889 -0.000037765 -0.000035462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038644 -0.000018360 0.000068833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059366 0.000149374 0.000066981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001872798 0.002268596 0.000050761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065718 0.000088516 0.000139167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037776 0.000069893 0.000003436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110739 -0.000101596 -0.000212960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031158 0.000034201 0.000024464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001276459 0.000445816 -0.001805619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096152 0.000275725 0.000179114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006969781 -0.003940540 -0.000231065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297429 -0.000085267 0.000417217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000262703 -0.000035537 0.000960153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000305779 -0.000135016 -0.000287524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106973 -0.000037373 -0.000310896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169095 0.000158222 -0.000128998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015904 -0.000015610 0.000002632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000170914 0.000097509 0.000095536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000642111 0.000309911 -0.000033872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371214 -0.000001159 -0.000168467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037927 -0.000006706 -0.000016321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006974 -0.000028129 -0.000003820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007062384 -0.033861312 0.006036917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000244468 -0.001203463 -0.011899764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004712786 0.002437859 0.008782405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002744221 0.003788753 -0.008818670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004242751 0.006592703 0.008764932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002992667 0.006564776 0.009425467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001287526 0.004229374 -0.008809046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001317285 0.012002464 -0.000648208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002752918 -0.003944373 0.007027909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947402 -0.004840594 -0.006583157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494727 -0.008433751 0.000617644</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033861312</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003779637</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10223742140</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10225799685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020575458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10225819436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10225821969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10225823008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10225823094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10225823101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10225823098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-1563.10225823</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.465030352167e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.925709735498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.732111593380e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      837116 IEndB=      837116 NGot=  5502926848 MDV=  5502375215</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5502375215 LenY=  5502106373</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT78188.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 18:36:19 2023</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="63">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="63">C C C C H H C C C H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H O H C O H H H H C H H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="63">0.114236 0.084989 -0.202956 -0.141913 0.173715 0.143231 -0.131146 -0.032813 -0.351531 0.167749 0.183427 0.275642 -0.537549 0.224194 0.200670 0.206387 -0.530874 0.223038 0.203700 0.195807 0.635075 -0.652553 0.197388 0.211404 0.211479 -0.654922 0.196821 0.212500 0.213021 -0.655078 0.212381 0.212877 0.197038 -0.276589 -0.149605 0.142711 -0.206740 0.138191 -0.303412 0.334437 -0.647935 0.477347 -0.230820 -0.657778 0.169952 0.189397 0.183985 0.447956 -0.219843 0.185094 0.175479 0.172764 0.076344 -0.132394 -0.170957 -0.154342 0.149478 -0.151748 0.161897 -0.139631 0.143339 0.144777 0.143214</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-10.23862 -10.23126 -10.21462 -10.20749 -10.20679 -10.20672 -10.20255 -10.20169 -10.19655 -10.19644 -10.19589 -10.19573 -10.19524 -10.19511 -10.19457 -10.19415 -10.19321 -10.19108 -10.19040 -10.18889 -10.18759 -10.18656 -6.59617 -4.75782 -4.75780 -4.75508 -4.15722 -2.34437 -2.32500 -2.32406 -1.06842 -1.05144 -0.89948 -0.86537 -0.86279 -0.81572 -0.79038 -0.78448 -0.76319 -0.75505 -0.74548 -0.73860 -0.71774 -0.71499 -0.71333 -0.71301 -0.70787 -0.67553 -0.63212 -0.61521 -0.60010 -0.59136 -0.57638 -0.56687 -0.55753 -0.53899 -0.53513 -0.52778 -0.51511 -0.50925 -0.49230 -0.47784 -0.47305 -0.46860 -0.46544 -0.46451 -0.46295 -0.45655 -0.45517 -0.45332 -0.44837 -0.44790 -0.44396 -0.43932 -0.42908 -0.42611 -0.42453 -0.42266 -0.42227 -0.41514 -0.41308 -0.40841 -0.40799 -0.40607 -0.39753 -0.38868 -0.38149 -0.37031 -0.36547 -0.36288 -0.36261 -0.36186 -0.36002 -0.35049 -0.34610 -0.33905 -0.32753 -0.31621 -0.31065 -0.30028 -0.29918 -0.29861 -0.28195 -0.27500 -0.26531 -0.25756 -0.25350 -0.24493 -0.21558</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="374">-0.09884 -0.04599 -0.02480 -0.01854 -0.01108 -0.00991 -0.00500 -0.00069 0.02470 0.04024 0.04379 0.05323 0.05961 0.06438 0.06911 0.09126 0.09557 0.09983 0.10012 0.10367 0.10378 0.10955 0.11012 0.11618 0.11706 0.11710 0.12628 0.12767 0.13458 0.13990 0.14136 0.14432 0.14594 0.14900 0.15230 0.15368 0.15759 0.15921 0.16173 0.16379 0.16561 0.17019 0.17274 0.17394 0.17825 0.18095 0.18253 0.18526 0.18713 0.19260 0.19585 0.19735 0.20399 0.20592 0.21453 0.22033 0.22784 0.23279 0.23596 0.24411 0.25048 0.25415 0.25821 0.26843 0.27397 0.28030 0.29130 0.29906 0.30413 0.30972 0.32144 0.32954 0.33543 0.34527 0.36194 0.36337 0.39558 0.40000 0.40649 0.40921 0.42835 0.43999 0.44915 0.46375 0.46453 0.46681 0.48296 0.48610 0.48887 0.49295 0.50206 0.51243 0.51585 0.52974 0.53320 0.54128 0.54935 0.55622 0.55931 0.56622 0.56964 0.57413 0.57790 0.58511 0.59188 0.60023 0.60479 0.61065 0.61225 0.61534 0.61841 0.62506 0.62632 0.63200 0.63351 0.63781 0.64112 0.64333 0.65174 0.65486 0.65855 0.66884 0.67015 0.67893 0.68998 0.69273 0.69340 0.69964 0.70877 0.71202 0.71656 0.72501 0.73182 0.73567 0.74469 0.75246 0.76366 0.77069 0.77834 0.78375 0.78598 0.79173 0.79816 0.80309 0.81303 0.81730 0.82284 0.82422 0.83159 0.83434 0.83907 0.83957 0.84289 0.84512 0.85231 0.85429 0.86076 0.86136 0.87159 0.87270 0.87654 0.87961 0.88480 0.88908 0.89295 0.89464 0.90065 0.90258 0.90770 0.91122 0.91955 0.92129 0.92496 0.93096 0.93671 0.94198 0.94434 0.94873 0.95222 0.95647 0.96665 0.97095 0.98508 0.98569 0.99061 0.99528 1.00175 1.00912 1.01389 1.02267 1.02783 1.03199 1.03396 1.04038 1.05021 1.05721 1.06208 1.07880 1.08157 1.09750 1.10451 1.11774 1.12608 1.12917 1.13431 1.13694 1.15303 1.15698 1.16587 1.18486 1.19721 1.20240 1.21305 1.23315 1.24582 1.25664 1.26147 1.26959 1.28790 1.30152 1.31443 1.32943 1.33420 1.34915 1.36573 1.37561 1.39062 1.39665 1.40860 1.42694 1.43234 1.44128 1.44598 1.44778 1.45288 1.46609 1.47334 1.47725 1.48325 1.48990 1.49839 1.50406 1.51871 1.52222 1.53321 1.53891 1.55246 1.56555 1.60521 1.61961 1.63037 1.63142 1.66258 1.67646 1.68713 1.68937 1.70388 1.71550 1.73872 1.74720 1.76126 1.77221 1.78819 1.80085 1.80250 1.80571 1.81429 1.82078 1.83290 1.84882 1.86069 1.86781 1.88358 1.88960 1.90171 1.91226 1.91589 1.92050 1.92449 1.94259 1.95428 1.97180 1.98777 1.99130 1.99669 2.01068 2.01207 2.02895 2.04027 2.05206 2.06839 2.07298 2.08069 2.08727 2.08844 2.10141 2.10755 2.12096 2.12693 2.13356 2.14478 2.14791 2.16195 2.18429 2.18874 2.20095 2.21064 2.21384 2.21537 2.22449 2.22597 2.23265 2.23983 2.24807 2.24979 2.25048 2.25851 2.26653 2.27347 2.27807 2.28206 2.29810 2.30143 2.30588 2.31182 2.31393 2.32728 2.33037 2.33844 2.34299 2.37285 2.37858 2.40414 2.42225 2.42570 2.45034 2.48063 2.48795 2.51492 2.52667 2.54905 2.56948 2.59274 2.60314 2.61696 2.63497 2.64420 2.65272 2.66895 2.70393 2.72013 2.72580 2.74222 2.75351 2.76750 2.77794 2.78109 2.78587 2.79663 2.80343 2.81925 2.86909 2.91546 2.96025 2.98476 3.03098 3.11953 3.17907 3.40041 3.42366 43.65639 43.75025 43.97515 87.92745</array>
                  </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="63">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="63">C C C C H H C C C H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H O H C O H H H H C H H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="63">0.116540 0.079596 -0.200603 -0.141450 0.172494 0.143339 -0.142338 -0.003714 -0.355011 0.165153 0.188377 0.269963 -0.549398 0.228952 0.207428 0.207789 -0.532940 0.229385 0.204017 0.200386 0.633334 -0.653673 0.197749 0.211591 0.212044 -0.656658 0.196766 0.214061 0.212723 -0.654234 0.211910 0.213283 0.197272 -0.286759 -0.150099 0.142971 -0.208155 0.138693 -0.303143 0.336681 -0.653920 0.477830 -0.238648 -0.656572 0.170597 0.191328 0.186403 0.446528 -0.224341 0.189160 0.168045 0.168365 0.082387 -0.180370 -0.169683 -0.141936 0.158690 -0.147529 0.173409 -0.139213 0.147435 0.150387 0.147323</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.40749400e+00 1.78868615e+00 5.88600554e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.2027 4.5464 1.4961</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.1823</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.9878 -152.6952 -179.3083</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3970 -3.0401 0.8904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">74.0093 -23.6981 -50.3112 -8.3970 -3.0401 0.8904</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.8711 61.6590 -0.6754 -2.1985 113.3677 -10.8213 -38.5555 22.2515 6.7755 6.0720</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6733.7019 -6220.8236 -1273.2242 431.3591 18.3038 396.9321 2.7964 157.4426 2.4231 -2310.9211 -1721.8087 -1368.3483 4.9502 17.5564 63.5064</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">-1563.1022582</scalar>
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                  <bond atomRefs2="a30 a31" order="S"/>
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                  <bond atomRefs2="a37 a38" order="S"/>
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                  <bond atomRefs2="a41 a43" order="S"/>
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                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
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                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">548.1959109999999</scalar>
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                        inline="InChI=1/C19H18.C3H9P.2CH4O.Au/c1-14(2)18-12-16-10-6-7-11-17(16)13-19(18)15-8-4-3-5-9-15;1-4(2)3;2*1-2;/h3-11,18H,12H2,1-2H3;1-3H3;2*2H,1H3;/rC22H27AuP.2CH4O/c1-16(2)20-15-18-13-9-10-14-19(18)22(23-24(3,4)5)21(20)17-11-7-6-8-12-17;2*1-2/h6-14,20H,15H2,1-5H3;2*2H,1H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK6015</scalar>
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               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
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               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
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               <parameter dictRef="cc:program">
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               <parameter dictRef="cc:program.date">
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               <parameter dictRef="cc:version">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">GenECP</scalar>
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(ts,noeigentest,calcfc,modredundant,maxstep=9)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=checkpoint</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Dichloromethane)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">genecp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(xqc,maxcyc=512)</scalar>
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               <parameter dictRef="g:keyword">
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                        z3="1.607993">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="4.310817"
                        y3="3.905187"
                        z3="-0.109415">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a53"
                        x3="1.091688"
                        y3="1.184641"
                        z3="-0.088121">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a54"
                        x3="1.555397"
                        y3="1.851775"
                        z3="-1.23534">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a55"
                        x3="0.558451"
                        y3="1.960575"
                        z3="0.958137">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a56"
                        x3="1.465493"
                        y3="3.241582"
                        z3="-1.342635">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="1.97013"
                        y3="1.277248"
                        z3="-2.056312">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a58"
                        x3="0.474901"
                        y3="3.351201"
                        z3="0.855617">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="0.199237"
                        y3="1.461359"
                        z3="1.853447">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a60"
                        x3="0.922584"
                        y3="3.997387"
                        z3="-0.29985">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a61"
                        x3="1.816618"
                        y3="3.733275"
                        z3="-2.245879">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a62"
                        x3="0.060867"
                        y3="3.927168"
                        z3="1.678917">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a63"
                        x3="0.855981"
                        y3="5.078412"
                        z3="-0.383727">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a49" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
               </bondArray>
               <formula concise="C24H35AuO2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">548.1959109999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18.C3H9P.2CH4O.Au/c1-14(2)18-12-16-10-6-7-11-17(16)13-19(18)15-8-4-3-5-9-15;1-4(2)3;2*1-2;/h3-11,18H,12H2,1-2H3;1-3H3;2*2H,1H3;/rC22H27AuP.2CH4O/c1-16(2)20-15-18-13-9-10-14-19(18)22(23-24(3,4)5)21(20)17-11-7-6-8-12-17;2*1-2/h6-14,20H,15H2,1-5H3;2*2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,60,56,58,4,35,54,55,37,3,9,7,12,53,1,2,39,8;22,26,30,21;43,41;49,44;34/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s13;s13;s12;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s7s21;s3s4;s35;s1s4;s37;s8s9s12;s39;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.0993,-3.1526,-.5165;-.0142,-2.4972,.0624;-1.0497,-3.2922,.5836;.113,-5.3173,-.0451;-1.9126,-2.8014,1.0273;.1668,-6.4016,-.0871;-.0807,-1.0153,.0728;1.0804,-.3071,-.0235;2.2103,-2.2855,-1.0691;3.1241,-2.8662,-1.2091;1.9241,-1.8907,-2.0537;3.2533,-1.1823,.9785;3.2322,-.1963,2.0941;4.0378,.5316,1.9155;3.4749,-.7053,3.0337;2.287,.3338,2.1888;4.3508,-2.1943,1.0538;3.962,-3.0368,1.6461;5.2217,-1.7992,1.5844;4.656,-2.594,.0867;-3.9227,1.1964,.0633;-4.6897,1.4689,1.7121;-5.5965,2.0759,1.6203;-3.9756,1.9789,2.3654;-4.9435,.5033,2.1589;-3.6884,2.8915,-.6092;-4.6267,3.4554,-.5812;-3.3349,2.8233,-1.6422;-2.9288,3.4111,-.0179;-5.2834,.4897,-.95;-5.5576,-.4931,-.5554;-4.9438,.3692,-1.9826;-6.1591,1.1471,-.9293;-1.9177,-.0276,.0992;-.9864,-4.686,.5407;-1.7969,-5.277,.9587;1.152,-4.5447,-.5741;2.0141,-5.0295,-1.0265;2.3821,-1.0964,-.1223;3.2838,-.3798,-.6873;4.1671,.3602,-1.5546;4.4963,1.0811,-.9436;5.2915,-.4049,-2.0294;5.0711,1.9962,.3427;5.9115,-.7642,-1.2009;4.8925,-1.2542,-2.5866;5.8967,.2137,-2.6988;6.0016,2.2421,.2132;4.3248,3.1744,.7059;3.305,2.8464,.9061;4.7468,3.6299,1.608;4.3108,3.9052,-.1094;1.0917,1.1846,-.0881;1.5554,1.8518,-1.2353;.5585,1.9606,.9581;1.4655,3.2416,-1.3426;1.9701,1.2772,-2.0563;.4749,3.3512,.8556;.1992,1.4614,1.8534;.9226,3.9974,-.2999;1.8166,3.7333,-2.2459;.0609,3.9272,1.6789;.856,5.0784,-.3837;/R:/0/N:13,17,22,26,30,60,56,58,4,35,54,55,37,3,9,12,53,1,2,39,8,7,34,21;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=20</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=41GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Ph-TS10-12.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geo</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=9,10=4,11=1,14=-1,18=120,26=3,29=2,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2201,71=2,72=9,74=-5,116=-2,124=31,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=512,8=3,13=1,38=6,53=9/2,8</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=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,18=20,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=9,10=4,11=1,14=-1,18=20,26=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=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3</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=2,7=512,8=3,13=1,38=5,53=9/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=9,11=1,14=-1,18=20,26=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=2,8=2,9=2,10=2,19=2,28=1/1</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">opt freq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.modredundant">
                     <list cmlx:templateRef="modred">
                        <scalar dataType="xsd:string" dictRef="x:restriction">B</scalar>
                        <scalar dataType="xsd:string" dictRef="x:action">A</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="2">39 40</array>
                     </list>
                     <list cmlx:templateRef="modred">
                        <scalar dataType="xsd:string" dictRef="x:restriction">B</scalar>
                        <scalar dataType="xsd:string" dictRef="x:action">A</scalar>
                        <array dataType="xsd:integer" dictRef="x:serial" size="2">40 41</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">12 12 12 12 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">0 0 0 0 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">-3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000</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">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 13 13 13 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 39 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 9 37 3 7 5 35 6 35 37 8 34 39 53 10 11 39 13 17 39 14 15 16 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4158 1.5137 1.3942 1.4057 1.4835 1.0873 1.3959 1.0865 1.3965 1.3987 1.3635 2.0859 1.5254 1.4932 1.0918 1.0987 1.5296 1.489 1.4947 1.4066 1.1003 1.0958 1.0879 1.1008 1.0937 1.0901 1.8388 1.8387 1.8378 2.3494 1.0951 1.094 1.0939 1.095 1.0939 1.094 1.094 1.0938 1.0951 1.0867 1.0877 1.2829 1.4423 1.0007 1.4405 1.68 1.0954 1.0912 1.0941 0.9711 1.4412 1.0898 1.0951 1.095 1.4058 1.4075 1.3968 1.0845 1.3969 1.0862 1.3976 1.0867 1.3975 1.0867 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 39 1 1 1 10 10 11 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 8 8 8 9 9 12 40 40 42 41 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 39 39 39 41 41 41 42 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 37 37 3 7 7 5 35 35 35 37 37 8 34 34 39 53 53 10 11 39 11 39 39 17 39 39 14 15 16 15 16 16 18 19 20 19 20 20 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 9 12 40 12 40 40 42 43 43 44 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">117.4694 120.5781 121.9516 117.9822 120.0354 121.9607 118.7252 121.3249 119.9499 120.4216 119.9922 119.5855 118.6983 120.8367 120.3281 117.5497 121.8958 120.5076 110.8757 109.9869 107.5681 107.1091 113.5083 107.7343 114.8979 122.4878 122.3848 107.823 109.3718 113.5945 106.52 109.1403 110.124 106.6177 111.3784 114.1503 107.2648 107.1884 109.8732 104.1547 104.0374 114.8001 104.3115 112.1577 116.1004 110.6307 109.4109 109.4069 109.398 109.354 108.6081 110.8631 109.2139 109.1873 109.4618 109.6718 108.4002 109.4009 109.4528 110.5373 108.6185 109.3947 109.4061 119.9966 119.8259 120.1764 120.5238 119.481 119.9927 110.27 120.6294 109.8374 120.4302 103.9205 86.755 101.7674 113.8066 109.0924 166.5192 111.514 107.2342 109.4546 109.7454 109.5812 109.261 111.3221 117.4554 108.8312 106.5509 110.376 111.3817 109.5407 109.0002 109.9146 120.7904 121.0469 118.0324 120.9061 119.5066 119.5757 121.1254 118.988 119.8841 120.3806 119.5537 120.065 120.1205 119.6569 120.2225 119.424 120.2879 120.2865</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A113 A114 A115 A116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">7 39 7 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">34 40 34 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">21 41 21 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">56 14 56 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.5235</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">190.7018</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.41</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.1635</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="154">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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 34 34 2 2 2 8 8 8 7 7 7 53 53 53 7 7 39 39 1 1 1 10 10 10 11 11 11 17 17 17 39 39 39 13 13 13 39 39 39 13 13 13 17 17 17 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 8 8 9 9 12 12 40 43 40 40 40 42 42 42 41 41 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 21 21 21 21 21 21 39 39 39 39 39 39 53 53 53 53 39 39 39 39 39 39 39 39 39 13 13 13 13 13 13 17 17 17 17 17 17 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 42 42 43 43 43 43 43 43 44 44 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">3 7 3 7 10 11 39 10 11 39 4 38 4 38 5 35 5 35 8 34 8 34 4 36 4 36 3 36 3 36 1 38 1 38 39 53 39 53 22 26 30 22 26 30 9 12 40 9 12 40 54 55 54 55 8 12 40 8 12 40 8 12 40 14 15 16 14 15 16 18 19 20 18 19 20 8 9 40 8 9 40 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 42 43 42 43 42 43 44 44 45 46 47 45 46 47 48 49 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">-179.7566 1.9028 0.5752 -177.7654 162.9511 -78.7709 38.3027 -17.3856 100.8924 -142.034 -0.8298 179.7465 179.5172 0.0935 -179.7512 0.2861 -1.4445 178.5928 -23.0785 152.6814 158.6488 -25.5913 -0.8986 179.4721 179.1391 -0.4901 -179.659 -0.0311 0.6432 -179.7289 -179.4862 -0.0654 0.213 179.6338 -0.6049 176.9156 -176.387 1.1334 85.4844 -156.5067 -37.5152 -99.7564 18.2525 137.244 42.2215 -105.5726 156.1672 -135.3351 76.8708 -21.3894 -115.5531 60.2148 61.8952 -122.3369 -59.1908 88.6772 -176.8518 177.7624 -34.3696 60.1014 59.3422 -152.7897 -58.3187 75.9023 -39.5431 -163.016 -98.7111 145.8434 22.3705 88.5759 -28.1319 -153.2733 -96.8044 146.4878 21.3464 -21.159 -165.7204 90.0296 164.6281 20.0667 -84.1833 54.8587 -65.7343 175.3945 -54.1575 -174.7505 66.3783 177.8843 57.2913 -61.5798 -53.1238 -173.8154 67.8115 55.6904 -65.0012 176.6257 -177.859 61.4494 -56.9237 -65.7831 175.3117 54.7405 -174.6836 66.4112 -54.16 61.3702 -57.5351 -178.1062 75.956 -163.982 -168.8073 -48.7453 -47.4559 72.6061 41.9455 -78.6133 -60.0792 60.086 178.5017 52.7876 172.9528 -68.6315 106.7482 -126.8613 56.0659 174.9215 -62.6916 -176.3351 -57.4795 64.9074 174.6979 -4.0552 -1.1945 -179.9477 -175.0577 4.3588 0.8237 -179.7598 0.6595 -179.0501 179.4118 -0.2978 0.088 -179.8692 -179.3233 0.7195 0.2792 179.8258 179.9873 -0.4661 -0.6479 179.8055 179.3091 -0.2375</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">9.00e-02</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">345</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">378</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 345</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=""
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                     </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">0.000026 0.000002 0.001770 0.000319</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.656397e-09</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="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 13 13 13 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 39 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 9 37 3 7 5 35 6 35 37 8 34 39 53 10 11 39 13 17 39 14 15 16 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4157 1.5139 1.3942 1.4057 1.4834 1.0873 1.3959 1.0865 1.3965 1.3987 1.3636 2.086 1.5243 1.4935 1.0917 1.0988 1.5285 1.4899 1.4959 1.4046 1.0998 1.0961 1.0877 1.1005 1.0936 1.0901 1.8388 1.8387 1.8378 2.3493 1.0951 1.0939 1.0939 1.095 1.0939 1.094 1.094 1.0938 1.0951 1.0867 1.0877 1.2958 1.4403 1.001 1.441 1.6776 1.0953 1.0912 1.094 0.9711 1.4414 1.0898 1.0951 1.095 1.4057 1.4075 1.3969 1.0844 1.3969 1.0862 1.3976 1.0867 1.3975 1.0867 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 39 1 1 1 10 10 11 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 8 8 8 9 9 12 40 40 42 41 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 39 39 39 41 41 41 42 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 37 37 3 7 7 5 35 35 35 37 37 8 34 34 39 53 53 10 11 39 11 39 39 17 39 39 14 15 16 15 16 16 18 19 20 19 20 20 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 9 12 40 12 40 40 42 43 43 44 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">117.4978 120.5824 121.9184 117.9838 120.0291 121.9643 118.7251 121.3239 119.951 120.422 119.9913 119.5861 118.7156 120.8858 120.2707 117.5406 121.8121 120.598 110.8342 109.9394 107.5836 107.128 113.5029 107.7947 114.7711 122.5991 122.4209 108.0174 109.1496 113.6699 106.5144 109.2202 110.0049 106.69 111.3517 114.1446 107.3088 107.2026 109.7864 104.162 104.0293 114.7961 104.3049 112.1382 116.1299 110.6261 109.4246 109.4006 109.4011 109.3529 108.6033 110.8562 109.2069 109.1953 109.4643 109.6768 108.3988 109.4094 109.4491 110.532 108.6193 109.3959 109.4048 119.9945 119.8264 120.178 120.5204 119.4861 119.9911 110.3699 120.9752 109.8365 120.6655 103.968 85.5516 102.0619 113.7322 109.2121 166.8336 111.502 107.2282 109.4096 109.7627 109.6165 109.2707 111.7443 117.1776 108.8242 106.5655 110.366 111.3835 109.5374 108.9845 109.9269 120.7554 121.0695 118.0403 120.9041 119.5028 119.5814 121.1192 118.9907 119.8874 120.3783 119.5546 120.0665 120.121 119.6572 120.2219 119.4262 120.29 120.2824</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">7 39 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">34 40 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">21 41 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">56 14 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.4785</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.3452</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5137</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="153">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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 34 34 2 2 2 8 8 8 7 7 7 53 53 53 7 7 39 39 1 1 1 10 10 10 11 11 11 17 17 17 39 39 39 13 13 13 39 39 39 13 13 13 17 17 17 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 8 8 9 9 12 12 40 43 40 40 40 42 42 42 41 41 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 21 21 21 21 21 21 39 39 39 39 39 39 53 53 53 53 39 39 39 39 39 39 39 39 39 13 13 13 13 13 13 17 17 17 17 17 17 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 42 42 43 43 43 43 43 43 44 44 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">3 7 3 7 10 11 39 10 11 39 4 38 4 38 5 35 5 35 8 34 8 34 4 36 4 36 3 36 3 36 1 38 1 38 39 53 39 53 22 26 30 22 26 30 9 12 40 9 12 40 54 55 54 55 8 12 40 8 12 40 8 12 40 14 15 16 14 15 16 18 19 20 18 19 20 8 9 40 8 9 40 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 42 43 42 43 42 43 44 44 45 46 47 45 46 47 48 49 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-179.8344 1.8665 0.5824 -177.7167 162.8198 -78.9343 38.1946 -17.6029 100.643 -142.2281 -0.833 179.7337 179.6026 0.1692 -179.7469 0.2781 -1.4828 178.5422 -22.9277 152.9707 158.8428 -25.2588 -0.8936 179.4814 179.1317 -0.4932 -179.6556 -0.0319 0.6423 -179.7341 -179.4905 -0.0601 0.213 179.6434 -0.6972 176.7628 -176.6216 0.8384 85.5264 -156.508 -37.498 -99.524 18.4417 137.4517 42.2181 -106.8099 156.2764 -135.2743 75.6977 -21.216 -115.2117 60.4849 62.1718 -122.1317 -59.083 90.0557 -176.8163 177.9155 -32.9459 60.1822 59.4347 -151.4267 -58.2986 74.427 -41.0005 -164.2041 -100.4359 144.1366 20.933 88.6044 -28.1845 -153.182 -96.5225 146.6886 21.6911 -20.4759 -166.3599 90.0283 165.051 19.167 -84.4448 54.8644 -65.7384 175.3919 -54.1443 -174.7471 66.3832 177.8685 57.2657 -61.604 -52.937 -173.6227 68.0053 55.8686 -64.8171 176.8109 -177.6608 61.6536 -56.7185 -65.8529 175.238 54.6743 -174.7561 66.3348 -54.2289 61.3088 -57.6003 -178.164 76.5109 -162.9257 -168.2608 -47.6974 -46.8717 73.6917 38.7528 -81.93 -60.9741 59.2013 177.6007 52.2879 172.4633 -69.1373 110.3647 -123.1029 56.0918 174.9465 -62.6566 -175.9559 -57.1012 65.2956 174.6382 -4.114 -1.1857 -179.9379 -175.0223 4.3831 0.7878 -179.8067 0.678 -179.0424 179.4292 -0.2912 0.1238 -179.858 -179.2764 0.7419 0.26 179.817 179.979 -0.464 -0.6555 179.7875 179.3262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="62">1 2 3 4 7 8 9 12 13 17 22 26 30 35 37 39 43 49 53 54 55 56 58 60 5 6 10 11 14 15 16 18 19 20 23 24 25 27 28 29 31 32 33 36 38 40 42 45 46 47 48 50 51 52 57 59 61 62 63 21 41 44</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31G*</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">34</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">79</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">19</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">13.2051000 6.6025500</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">426.84667900 37.00708300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">10.4520200 5.2260100</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">261.19958000 26.96249600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">7.8511000 3.9255500</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">124.79066600 16.30072600</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">4.7898200 2.3949100</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">30.49008900 5.17107400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">62</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">63</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">63</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</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">T</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0817042115</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1730466 0.1023993 0.0715857</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.097963"
                                 y3="-3.158635"
                                 z3="-0.512695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.019043"
                                 y3="-2.503673"
                                 z3="0.059588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.059373"
                                 y3="-3.298876"
                                 z3="0.570742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.10564"
                                 y3="-5.323457"
                                 z3="-0.054971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-1.924997"
                                 y3="-2.808293"
                                 z3="1.009254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.158498"
                                 y3="-6.407696"
                                 z3="-0.099806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.084233"
                                 y3="-1.021789"
                                 z3="0.072749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.077893"
                                 y3="-0.314039"
                                 z3="-0.016845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.213702"
                                 y3="-2.291683"
                                 z3="-1.056337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.128115"
                                 y3="-2.873284"
                                 z3="-1.188446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.935147"
                                 y3="-1.897927"
                                 z3="-2.043636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.260233"
                                 y3="-1.174095"
                                 z3="0.982029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.244503"
                                 y3="-0.180756"
                                 z3="2.092352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.061438"
                                 y3="0.535132"
                                 z3="1.919938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.471702"
                                 y3="-0.691633"
                                 z3="3.035084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.305723"
                                 y3="0.361517"
                                 z3="2.179851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.364123"
                                 y3="-2.180783"
                                 z3="1.057263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.984792"
                                 y3="-3.021536"
                                 z3="1.657637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.236749"
                                 y3="-1.776657"
                                 z3="1.578083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.665648"
                                 y3="-2.584947"
                                 z3="0.090799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a21"
                                 x3="-3.92088"
                                 y3="1.199193"
                                 z3="0.062372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.687805"
                                 y3="1.470812"
                                 z3="1.711344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.592572"
                                 y3="2.080942"
                                 z3="1.620198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.9726"
                                 y3="1.977027"
                                 z3="2.366279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.94512"
                                 y3="0.505042"
                                 z3="2.155929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.680436"
                                 y3="2.894845"
                                 z3="-0.606746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.616141"
                                 y3="3.462785"
                                 z3="-0.57504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.329865"
                                 y3="2.827336"
                                 z3="-1.640765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.916896"
                                 y3="3.40963"
                                 z3="-0.016201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.2836"
                                 y3="0.499374"
                                 z3="-0.952949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.560626"
                                 y3="-0.483865"
                                 z3="-0.561478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.944292"
                                 y3="0.381015"
                                 z3="-1.985992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.157292"
                                 y3="1.15917"
                                 z3="-0.930302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Au"
                                 id="a34"
                                 x3="-1.919666"
                                 y3="-0.030879"
                                 z3="0.097071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.997362"
                                 y3="-4.692606"
                                 z3="0.524351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.81174"
                                 y3="-5.283801"
                                 z3="0.934371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="1.149466"
                                 y3="-4.550532"
                                 z3="-0.573908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.014373"
                                 y3="-5.035118"
                                 z3="-1.021371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="2.378545"
                                 y3="-1.10347"
                                 z3="-0.109076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.29354"
                                 y3="-0.379138"
                                 z3="-0.672196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a41"
                                 x3="4.170145"
                                 y3="0.359602"
                                 z3="-1.544158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.509567"
                                 y3="1.08024"
                                 z3="-0.93792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="5.284455"
                                 y3="-0.411127"
                                 z3="-2.03485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a44"
                                 x3="5.08215"
                                 y3="2.005374"
                                 z3="0.339033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.919479"
                                 y3="-0.765215"
                                 z3="-1.215621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.873522"
                                 y3="-1.263642"
                                 z3="-2.578121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.877009"
                                 y3="0.202152"
                                 z3="-2.720181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.008646"
                                 y3="2.265056"
                                 z3="0.208076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="4.318454"
                                 y3="3.173164"
                                 z3="0.700317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.305417"
                                 y3="2.829673"
                                 z3="0.908816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.73844"
                                 y3="3.640771"
                                 z3="1.597057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.286966"
                                 y3="3.898843"
                                 z3="-0.119081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="1.0880"
                                 y3="1.177987"
                                 z3="-0.081579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="1.551269"
                                 y3="1.844592"
                                 z3="-1.2292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="0.553029"
                                 y3="1.954034"
                                 z3="0.963687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="1.459468"
                                 y3="3.234184"
                                 z3="-1.337872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.967117"
                                 y3="1.269784"
                                 z3="-2.049362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="0.468096"
                                 y3="3.344487"
                                 z3="0.860016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.193426"
                                 y3="1.455062"
                                 z3="1.858975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="0.915402"
                                 y3="3.990204"
                                 z3="-0.295883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="1.810176"
                                 y3="3.725498"
                                 z3="-2.24147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="0.052924"
                                 y3="3.920665"
                                 z3="1.682573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="0.847422"
                                 y3="5.07106"
                                 z3="-0.380695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a44 a49" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a59" order="S"/>
                           <bond atomRefs2="a56 a61" order="S"/>
                           <bond atomRefs2="a56 a60" order="S"/>
                           <bond atomRefs2="a58 a62" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                        </bondArray>
                        <formula concise="C24H35AuO2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">548.1959109999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H18.C3H9P.2CH4O.Au/c1-14(2)18-12-16-10-6-7-11-17(16)13-19(18)15-8-4-3-5-9-15;1-4(2)3;2*1-2;/h3-11,18H,12H2,1-2H3;1-3H3;2*2H,1H3;/rC22H27AuP.2CH4O/c1-16(2)20-15-18-13-9-10-14-19(18)22(23-24(3,4)5)21(20)17-11-7-6-8-12-17;2*1-2/h6-14,20H,15H2,1-5H3;2*2H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,60,56,58,4,35,54,55,37,3,9,7,12,53,1,2,39,8;22,26,30,21;43,41;49,44;34/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s13;s13;s12;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s7s21;s3s4;s35;s1s4;s37;s8s9s12;s39;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.098,-3.1586,-.5127;-.019,-2.5037,.0596;-1.0594,-3.2989,.5707;.1056,-5.3235,-.055;-1.925,-2.8083,1.0093;.1585,-6.4077,-.0998;-.0842,-1.0218,.0727;1.0779,-.314,-.0168;2.2137,-2.2917,-1.0563;3.1281,-2.8733,-1.1884;1.9351,-1.8979,-2.0436;3.2602,-1.1741,.982;3.2445,-.1808,2.0924;4.0614,.5351,1.9199;3.4717,-.6916,3.0351;2.3057,.3615,2.1799;4.3641,-2.1808,1.0573;3.9848,-3.0215,1.6576;5.2367,-1.7767,1.5781;4.6656,-2.5849,.0908;-3.9209,1.1992,.0624;-4.6878,1.4708,1.7113;-5.5926,2.0809,1.6202;-3.9726,1.977,2.3663;-4.9451,.505,2.1559;-3.6804,2.8948,-.6067;-4.6161,3.4628,-.575;-3.3299,2.8273,-1.6408;-2.9169,3.4096,-.0162;-5.2836,.4994,-.9529;-5.5606,-.4839,-.5615;-4.9443,.381,-1.986;-6.1573,1.1592,-.9303;-1.9197,-.0309,.0971;-.9974,-4.6926,.5244;-1.8117,-5.2838,.9344;1.1495,-4.5505,-.5739;2.0144,-5.0351,-1.0214;2.3785,-1.1035,-.1091;3.2935,-.3791,-.6722;4.1701,.3596,-1.5442;4.5096,1.0802,-.9379;5.2845,-.4111,-2.0349;5.0822,2.0054,.339;5.9195,-.7652,-1.2156;4.8735,-1.2636,-2.5781;5.877,.2022,-2.7202;6.0086,2.2651,.2081;4.3185,3.1732,.7003;3.3054,2.8297,.9088;4.7384,3.6408,1.5971;4.287,3.8988,-.1191;1.088,1.178,-.0816;1.5513,1.8446,-1.2292;.553,1.954,.9637;1.4595,3.2342,-1.3379;1.9671,1.2698,-2.0494;.4681,3.3445,.86;.1934,1.4551,1.859;.9154,3.9902,-.2959;1.8102,3.7255,-2.2415;.0529,3.9207,1.6826;.8474,5.0711,-.3807;/R:/0/N:13,17,22,26,30,60,56,58,4,35,54,55,37,3,9,12,53,1,2,39,8,7,34,21;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1729965 0.1023681 0.0715380</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>
                     </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="8">Defaulting to unpruned grid for atomic number 79.</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= 507 507 507 508 508 MxSgAt= 63 MxSgA2= 63.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-10.23862 -10.23126 -10.21462 -10.20749 -10.20679 -10.20672 -10.20255 -10.20169 -10.19655 -10.19644 -10.19589 -10.19573 -10.19524 -10.19511 -10.19457 -10.19415 -10.19321 -10.19108 -10.19040 -10.18889 -10.18759 -10.18655 -6.59617 -4.75782 -4.75780 -4.75508 -4.15722 -2.34437 -2.32500 -2.32406 -1.06842 -1.05144 -0.89948 -0.86537 -0.86279 -0.81572 -0.79038 -0.78448 -0.76319 -0.75505 -0.74548 -0.73860 -0.71774 -0.71499 -0.71333 -0.71301 -0.70787 -0.67553 -0.63212 -0.61521 -0.60010 -0.59136 -0.57638 -0.56687 -0.55753 -0.53899 -0.53513 -0.52778 -0.51511 -0.50925 -0.49230 -0.47784 -0.47305 -0.46860 -0.46544 -0.46451 -0.46295 -0.45655 -0.45517 -0.45332 -0.44837 -0.44790 -0.44396 -0.43932 -0.42908 -0.42611 -0.42453 -0.42266 -0.42227 -0.41514 -0.41308 -0.40841 -0.40799 -0.40607 -0.39753 -0.38868 -0.38149 -0.37031 -0.36547 -0.36288 -0.36261 -0.36186 -0.36002 -0.35049 -0.34610 -0.33905 -0.32753 -0.31621 -0.31065 -0.30028 -0.29918 -0.29861 -0.28195 -0.27500 -0.26531 -0.25756 -0.25350 -0.24493 -0.21558</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="374">-0.09884 -0.04599 -0.02480 -0.01854 -0.01108 -0.00991 -0.00500 -0.00069 0.02470 0.04024 0.04379 0.05323 0.05961 0.06438 0.06911 0.09126 0.09557 0.09983 0.10012 0.10367 0.10378 0.10955 0.11012 0.11618 0.11706 0.11710 0.12628 0.12767 0.13458 0.13990 0.14136 0.14432 0.14594 0.14900 0.15230 0.15368 0.15759 0.15921 0.16173 0.16379 0.16561 0.17019 0.17274 0.17394 0.17825 0.18095 0.18253 0.18526 0.18713 0.19260 0.19585 0.19735 0.20399 0.20592 0.21453 0.22033 0.22784 0.23279 0.23596 0.24411 0.25048 0.25415 0.25821 0.26843 0.27397 0.28030 0.29130 0.29906 0.30413 0.30972 0.32144 0.32954 0.33543 0.34527 0.36194 0.36337 0.39558 0.40000 0.40649 0.40921 0.42835 0.43999 0.44915 0.46375 0.46453 0.46681 0.48296 0.48610 0.48887 0.49295 0.50206 0.51243 0.51585 0.52974 0.53320 0.54128 0.54935 0.55622 0.55931 0.56622 0.56964 0.57413 0.57790 0.58511 0.59188 0.60023 0.60479 0.61065 0.61225 0.61534 0.61841 0.62506 0.62632 0.63200 0.63351 0.63781 0.64112 0.64333 0.65174 0.65486 0.65855 0.66884 0.67015 0.67893 0.68998 0.69273 0.69340 0.69964 0.70877 0.71202 0.71656 0.72501 0.73182 0.73567 0.74469 0.75246 0.76366 0.77069 0.77834 0.78375 0.78598 0.79173 0.79816 0.80309 0.81303 0.81730 0.82284 0.82422 0.83159 0.83434 0.83907 0.83957 0.84289 0.84512 0.85231 0.85429 0.86076 0.86136 0.87159 0.87270 0.87654 0.87961 0.88480 0.88908 0.89295 0.89464 0.90065 0.90258 0.90770 0.91122 0.91955 0.92129 0.92496 0.93096 0.93671 0.94198 0.94434 0.94873 0.95222 0.95647 0.96665 0.97095 0.98508 0.98569 0.99061 0.99528 1.00175 1.00912 1.01389 1.02267 1.02783 1.03199 1.03396 1.04038 1.05021 1.05721 1.06208 1.07880 1.08157 1.09750 1.10451 1.11774 1.12608 1.12917 1.13431 1.13694 1.15303 1.15698 1.16587 1.18486 1.19721 1.20240 1.21305 1.23315 1.24582 1.25664 1.26147 1.26959 1.28790 1.30152 1.31443 1.32943 1.33420 1.34915 1.36573 1.37561 1.39062 1.39665 1.40860 1.42694 1.43234 1.44128 1.44598 1.44778 1.45288 1.46609 1.47334 1.47725 1.48325 1.48990 1.49839 1.50406 1.51871 1.52222 1.53321 1.53891 1.55246 1.56555 1.60521 1.61961 1.63037 1.63142 1.66258 1.67646 1.68713 1.68937 1.70388 1.71550 1.73872 1.74720 1.76126 1.77221 1.78819 1.80085 1.80250 1.80571 1.81429 1.82078 1.83290 1.84882 1.86069 1.86781 1.88358 1.88960 1.90171 1.91226 1.91589 1.92050 1.92449 1.94259 1.95428 1.97180 1.98777 1.99130 1.99669 2.01068 2.01207 2.02895 2.04027 2.05206 2.06839 2.07298 2.08069 2.08727 2.08844 2.10141 2.10755 2.12096 2.12693 2.13356 2.14478 2.14791 2.16195 2.18429 2.18874 2.20095 2.21064 2.21384 2.21537 2.22449 2.22597 2.23265 2.23983 2.24807 2.24979 2.25048 2.25851 2.26653 2.27347 2.27807 2.28206 2.29810 2.30143 2.30588 2.31182 2.31393 2.32728 2.33037 2.33844 2.34299 2.37285 2.37858 2.40414 2.42225 2.42570 2.45034 2.48063 2.48795 2.51492 2.52667 2.54905 2.56948 2.59274 2.60314 2.61696 2.63497 2.64420 2.65272 2.66895 2.70393 2.72013 2.72580 2.74222 2.75351 2.76750 2.77794 2.78109 2.78587 2.79663 2.80343 2.81925 2.86909 2.91546 2.96025 2.98476 3.03098 3.11953 3.17907 3.40041 3.42366 43.65639 43.75025 43.97515 87.92745</array>
                  <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="63">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="63">C C C C H H C C C H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H O H C O H H H H C H H H C C C C H C H C H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="63">0.116540 0.079596 -0.200603 -0.141450 0.172494 0.143339 -0.142336 -0.003715 -0.355011 0.165153 0.188377 0.269962 -0.549397 0.228952 0.207428 0.207789 -0.532940 0.229385 0.204017 0.200386 0.633334 -0.653673 0.197749 0.211591 0.212044 -0.656658 0.196766 0.214061 0.212723 -0.654234 0.211910 0.213283 0.197272 -0.286759 -0.150099 0.142971 -0.208155 0.138693 -0.303143 0.336681 -0.653920 0.477830 -0.238647 -0.656572 0.170597 0.191328 0.186403 0.446528 -0.224340 0.189160 0.168045 0.168364 0.082387 -0.180370 -0.169683 -0.141936 0.158690 -0.147529 0.173409 -0.139213 0.147435 0.150387 0.147323</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.2027 4.5464 1.4961</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.1823</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.9879 -152.6952 -179.3083</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3970 -3.0401 0.8904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">74.0093 -23.6981 -50.3111 -8.3970 -3.0401 0.8904</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.8710 61.6591 -0.6754 -2.1986 113.3678 -10.8213 -38.5555 22.2515 6.7755 6.0720</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6733.7024 -6220.8241 -1273.2242 431.3591 18.3038 396.9321 2.7964 157.4427 2.4231 -2310.9212 -1721.8087 -1368.3483 4.9502 17.5565 63.5064</array>
                  </list>
               </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>
                     </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="8">Defaulting to unpruned grid for atomic number 79.</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= 507 507 507 508 508 MxSgAt= 63 MxSgA2= 63.</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    63.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     64 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283)</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 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= 5502925726 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 1.41D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 4.19D-02 3.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.04D-04 2.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 8.83D-07 8.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.22D-09 2.56D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.25D-12 1.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 2.01D-15 2.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 3.09D-16 1.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.44D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1071 with 192 vectors.</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">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">494.864 12.593 582.365 -54.169 -10.158 429.128</array>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.40749315e+00 1.78868655e+00 5.88598482e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="63">6 6 6 6 1 1 6 6 6 1 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 6 1 8 1 6 8 1 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019080 0.000011012 0.000007618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012949 -0.000003602 0.000003960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007970 0.000006043 0.000001254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005466 -0.000001762 0.000005702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003067 0.000003214 0.000003414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003145 0.000000195 0.000007713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023975 -0.000003382 -0.000013793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035979 -0.000011709 -0.000020310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011975 0.000024561 0.000014757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011464 -0.000001478 0.000016094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008729 -0.000011158 -0.000005903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021208 0.000032851 -0.000077334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002570 0.000010047 0.000003653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005106 -0.000010898 -0.000010459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000647 0.000003352 0.000002252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004949 -0.000015799 0.000005192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009903 -0.000046423 0.000034897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003532 0.000009897 -0.000002052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002168 -0.000024442 -0.000001924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003124 0.000003383 -0.000001663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017147 -0.000007204 0.000027617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001491 0.000033195 -0.000007098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007776 0.000000351 0.000001294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008886 -0.000003897 0.000001480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002119 -0.000002781 0.000003506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011956 0.000013637 -0.000014453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005345 -0.000001317 0.000007894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004125 -0.000000134 -0.000001492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006253 0.000004567 -0.000007667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004155 -0.000007028 0.000006165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001452 0.000002563 -0.000005218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001409 0.000004691 -0.000000402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002046 0.000003275 0.000000441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009849 0.000022829 0.000000335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006193 -0.000001873 0.000002572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003497 0.000003899 0.000005301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000829 0.000007594 -0.000003077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003325 -0.000002510 0.000006691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879525 -0.000783389 0.000583155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014194 -0.000091053 0.000347376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000792289 0.000886656 -0.000845721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073206 -0.000035476 -0.000068581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017737 -0.000031325 0.000009985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028531 -0.000025529 -0.000048507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007218 0.000007559 -0.000005822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007138 -0.000021477 -0.000003680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000228 -0.000010305 -0.000005147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007702 0.000025285 0.000068975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029509 0.000001555 -0.000010537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003372 0.000005669 0.000011746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011955 0.000005251 -0.000012496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011114 -0.000008825 -0.000007729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027470 0.000023233 0.000028869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003558 -0.000008552 -0.000009286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017509 -0.000003514 -0.000006601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001025 0.000007126 -0.000011910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009807 0.000007911 0.000013802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000392 0.000004901 0.000020009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016977 0.000006200 -0.000014162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001487 0.000007359 -0.000022669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000753 -0.000006825 0.000003047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006391 0.000000416 -0.000010567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002233 -0.000006609 -0.000000505</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.000886656</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000146151</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10227033474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10227344626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003111516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10227347671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10227347872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10227348061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10227348085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10227348077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000078</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">-1563.10227348</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.465023191143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.925097867188e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.731804772557e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      837116 IEndB=      837116 NGot=  5502926848 MDV=  5502375215</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5502375215 LenY=  5502106373</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29441.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 19:01:28 2023</scalar>
               </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="28">1 2 3 4 7 8 9 12 13 17 21 22 26 30 34 35 37 39 41 43 44 49 53 54 55 56 58 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C C C C C P C C C Au C C C O C O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.116540 0.079596 -0.028109 0.001889 -0.142336 -0.003715 -0.001482 0.269962 0.094772 0.100848 0.633334 -0.032288 -0.033107 -0.031769 -0.286759 -0.007128 -0.069461 0.033538 -0.176090 0.309681 -0.210044 0.301228 0.082387 -0.021681 0.003726 0.005499 0.002858 0.008110</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-10.23867 -10.23266 -10.21410 -10.20764 -10.20693 -10.20622 -10.20272 -10.20186 -10.19662 -10.19648 -10.19595 -10.19581 -10.19531 -10.19513 -10.19459 -10.19416 -10.19329 -10.19113 -10.19045 -10.18892 -10.18762 -10.18676 -6.59619 -4.75784 -4.75782 -4.75510 -4.15725 -2.34441 -2.32504 -2.32410 -1.06888 -1.05162 -0.89950 -0.86545 -0.86278 -0.81563 -0.79040 -0.78460 -0.76323 -0.75513 -0.74549 -0.73797 -0.71810 -0.71517 -0.71334 -0.71302 -0.70792 -0.67590 -0.63219 -0.61528 -0.60013 -0.59147 -0.57622 -0.56680 -0.55828 -0.53919 -0.53520 -0.52766 -0.51494 -0.50932 -0.49237 -0.47785 -0.47295 -0.46853 -0.46563 -0.46457 -0.46299 -0.45658 -0.45518 -0.45332 -0.44837 -0.44792 -0.44397 -0.43946 -0.42913 -0.42600 -0.42402 -0.42268 -0.42228 -0.41517 -0.41313 -0.40860 -0.40801 -0.40609 -0.39737 -0.38874 -0.38131 -0.37041 -0.36555 -0.36290 -0.36263 -0.36199 -0.36015 -0.35058 -0.34619 -0.33936 -0.32760 -0.31639 -0.31073 -0.30033 -0.29930 -0.29876 -0.28197 -0.27508 -0.26535 -0.25759 -0.25361 -0.24500 -0.21562</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="374">-0.09637 -0.04580 -0.02490 -0.01860 -0.01115 -0.01000 -0.00504 -0.00072 0.02460 0.04021 0.04387 0.05322 0.05956 0.06427 0.06893 0.09112 0.09558 0.09940 0.10010 0.10360 0.10375 0.10933 0.11006 0.11632 0.11712 0.11719 0.12666 0.12776 0.13466 0.13975 0.14125 0.14410 0.14555 0.14884 0.15222 0.15352 0.15759 0.15903 0.16170 0.16355 0.16534 0.17029 0.17251 0.17384 0.17775 0.18061 0.18238 0.18500 0.18714 0.19265 0.19577 0.19640 0.20422 0.20565 0.21405 0.21966 0.22762 0.23311 0.23609 0.24383 0.24994 0.25430 0.25765 0.26813 0.27382 0.28086 0.29129 0.29950 0.30409 0.30980 0.32151 0.32978 0.33549 0.34513 0.36168 0.36358 0.39581 0.40015 0.40645 0.40935 0.42858 0.44006 0.44905 0.46342 0.46442 0.46754 0.48334 0.48619 0.48868 0.49252 0.50210 0.51221 0.51587 0.52981 0.53322 0.54100 0.54933 0.55622 0.55920 0.56636 0.56914 0.57434 0.57843 0.58515 0.59150 0.60034 0.60507 0.61068 0.61229 0.61532 0.61865 0.62519 0.62652 0.63192 0.63361 0.63771 0.64124 0.64342 0.65340 0.65472 0.65891 0.66882 0.67054 0.67805 0.68965 0.69286 0.69372 0.69975 0.70903 0.71244 0.71661 0.72508 0.73198 0.73567 0.74513 0.75252 0.76303 0.77022 0.77872 0.78367 0.78602 0.79167 0.79828 0.80225 0.81311 0.81723 0.82271 0.82446 0.83171 0.83428 0.83909 0.83975 0.84338 0.84500 0.85320 0.85406 0.86075 0.86151 0.87131 0.87255 0.87639 0.87983 0.88495 0.88902 0.89281 0.89458 0.90047 0.90228 0.90800 0.91086 0.91930 0.92171 0.92474 0.93065 0.93656 0.94226 0.94429 0.94821 0.95164 0.95661 0.96702 0.97078 0.98531 0.98578 0.99059 0.99553 1.00192 1.00892 1.01425 1.02312 1.02804 1.03210 1.03422 1.04019 1.05038 1.05717 1.06225 1.07949 1.08185 1.09783 1.10485 1.11872 1.12639 1.12961 1.13459 1.13707 1.15205 1.15723 1.16614 1.18525 1.19674 1.20166 1.21324 1.23343 1.24643 1.25738 1.26172 1.26976 1.28828 1.30240 1.31391 1.33082 1.33441 1.34922 1.36678 1.37605 1.39024 1.39730 1.40958 1.42677 1.43180 1.44236 1.44567 1.44804 1.45285 1.46610 1.47318 1.47699 1.48326 1.48989 1.49816 1.50430 1.51845 1.52249 1.53302 1.53847 1.55268 1.56552 1.60377 1.61921 1.63020 1.63037 1.66112 1.67540 1.68711 1.68944 1.70274 1.71557 1.73823 1.74784 1.76141 1.77220 1.78734 1.80082 1.80188 1.80558 1.81437 1.82022 1.83313 1.84746 1.86056 1.86737 1.88361 1.88933 1.90170 1.91192 1.91527 1.91999 1.92444 1.94248 1.95483 1.97204 1.98790 1.99116 1.99622 2.01017 2.01212 2.02819 2.04028 2.05161 2.06620 2.07247 2.08102 2.08665 2.08843 2.10106 2.10813 2.12124 2.12710 2.13332 2.14447 2.14814 2.16175 2.18562 2.18902 2.20142 2.21126 2.21382 2.21538 2.22515 2.22671 2.23282 2.23983 2.24760 2.24894 2.25052 2.25785 2.26650 2.27341 2.27823 2.28222 2.29738 2.30098 2.30570 2.31194 2.31379 2.32628 2.33150 2.33865 2.34305 2.37278 2.37805 2.40396 2.42185 2.42626 2.45158 2.48019 2.48845 2.51451 2.52654 2.55034 2.56948 2.59209 2.60315 2.61659 2.63518 2.64428 2.65241 2.66882 2.70389 2.72013 2.72669 2.74204 2.75382 2.76717 2.77792 2.78124 2.78504 2.79677 2.80346 2.81935 2.86892 2.91533 2.96284 2.98460 3.03163 3.11980 3.17960 3.40031 3.42372 43.65624 43.75036 43.97564 87.92753</array>
                  </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="63">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="63">C C C C H H C C C H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H O H C O H H H H C H H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="63">0.115995 0.080459 -0.200849 -0.141438 0.172637 0.143401 -0.142552 -0.002988 -0.356000 0.165395 0.188582 0.262940 -0.548325 0.227191 0.207269 0.206596 -0.531827 0.228242 0.203139 0.199658 0.633261 -0.653705 0.197765 0.211637 0.212062 -0.656679 0.196762 0.213995 0.212726 -0.654248 0.211929 0.213246 0.197275 -0.285952 -0.150029 0.143028 -0.207873 0.138753 -0.295933 0.336396 -0.654317 0.478581 -0.238641 -0.656625 0.171446 0.191543 0.186919 0.446673 -0.224407 0.188902 0.168270 0.168454 0.081315 -0.179563 -0.169473 -0.141962 0.158492 -0.147452 0.173698 -0.139133 0.147482 0.150470 0.147387</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.40701406e+00 1.81812015e+00 5.53241723e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">11.2015 4.6212 1.4062</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.1986</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.9935 -152.6413 -179.3242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1675 -3.3735 0.9873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">73.9928 -23.6549 -50.3378 -8.1675 -3.3735 0.9873</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">76.9037 62.9204 -1.2568 -2.1347 114.8677 -12.3371 -38.1630 22.8486 6.2334 6.1872</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6737.7461 -6222.8374 -1268.9466 438.0177 8.1130 400.3787 0.5317 151.8174 -2.2440 -2308.8198 -1721.3553 -1369.6787 3.9656 15.8804 63.2252</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">-1563.1022735</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.818E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.028E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">55.0118192,-17.5868661,-37.4249531,-6.0723665,-2.5080989,0.7339966</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H35Au1O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.3844533 1.856281 0.5585782</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.09796332"
                        y3="-3.15863536"
                        z3="-0.51269548">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000001855 -0.000001214 0.000003446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000001592 0.000000605 0.000003036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000001649 0.000001551 0.000004681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000002767 0.000000317 0.000006831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000001231 0.000002588 0.000004140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000003293 0.000000249 0.000008022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000000712 0.000000470 0.000001056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000000729 -0.000000707 -0.000000743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000000495 -0.000002375 0.000002525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">-0.000002887 -0.000003282 0.000003452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">-0.000002920 -0.000003356 0.000001542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">-0.000001925 0.000000039 0.000001695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">-0.000000071 0.000001520 0.000000196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.76" size="3">0.000001488 0.000001119 -0.000001119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.77" size="3">0.000000989 0.000003125 0.000000115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.78" size="3">0.000000841 0.000001789 -0.000000873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.79" size="3">-0.000001784 -0.000001035 0.000001166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.80" size="3">-0.000000894 0.000000341 0.000003247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.81" size="3">0.000000308 0.000000819 0.000000307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.82" size="3">-0.000001733 -0.000001727 0.000001941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.83" size="3">0.000000710 0.000002517 -0.000000127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.84" size="3">0.000001163 0.000004819 -0.000000385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.85" size="3">0.000001396 0.000005247 -0.000000894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.86" size="3">0.000001478 0.000005221 -0.000001183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.87" size="3">0.000000649 0.000005529 0.000000852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.88" size="3">0.000001166 0.000001425 -0.000002424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.89" size="3">0.000001524 0.000001963 -0.000003029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.90" size="3">0.000001102 0.000000138 -0.000002288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.91" size="3">0.000001700 0.000002028 -0.000003080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.92" size="3">-0.000000071 0.000001850 0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.93" size="3">-0.000000415 0.000002509 0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.94" size="3">-0.000000259 0.000000591 0.000000936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.95" size="3">0.000000290 0.000002421 0.000000334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.96" size="3">-0.000000084 0.000001462 0.000000498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.97" size="3">-0.000002213 0.000001512 0.000006172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.98" size="3">-0.000002494 0.000002472 0.000007095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.99" size="3">-0.000002460 -0.000001048 0.000005718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.100" size="3">-0.000002864 -0.000001874 0.000005778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.101" size="3">-0.000000998 -0.000001544 0.000003030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.102" size="3">0.000001129 -0.000000129 -0.000002834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.103" size="3">-0.000010696 -0.000003131 0.000006387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.104" size="3">0.000015171 -0.000004041 -0.000008700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.105" size="3">0.000001047 -0.000002734 -0.000000860</array>
                     </property>
                     <property dictRef="cc:force">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18.C3H9P.2CH4O.Au/c1-14(2)18-12-16-10-6-7-11-17(16)13-19(18)15-8-4-3-5-9-15;1-4(2)3;2*1-2;/h3-11,18H,12H2,1-2H3;1-3H3;2*2H,1H3;/rC22H27AuP.2CH4O/c1-16(2)20-15-18-13-9-10-14-19(18)22(23-24(3,4)5)21(20)17-11-7-6-8-12-17;2*1-2/h6-14,20H,15H2,1-5H3;2*2H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,60,56,58,4,35,54,55,37,3,9,7,12,53,1,2,39,8;22,26,30,21;43,41;49,44;34/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s13;s13;s12;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s7s21;s3s4;s35;s1s4;s37;s8s9s12;s39;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.098,-3.1586,-.5127;-.019,-2.5037,.0596;-1.0594,-3.2989,.5707;.1056,-5.3235,-.055;-1.925,-2.8083,1.0093;.1585,-6.4077,-.0998;-.0842,-1.0218,.0727;1.0779,-.314,-.0168;2.2137,-2.2917,-1.0563;3.1281,-2.8733,-1.1884;1.9351,-1.8979,-2.0436;3.2602,-1.1741,.982;3.2445,-.1808,2.0924;4.0614,.5351,1.9199;3.4717,-.6916,3.0351;2.3057,.3615,2.1799;4.3641,-2.1808,1.0573;3.9848,-3.0215,1.6576;5.2367,-1.7767,1.5781;4.6656,-2.5849,.0908;-3.9209,1.1992,.0624;-4.6878,1.4708,1.7113;-5.5926,2.0809,1.6202;-3.9726,1.977,2.3663;-4.9451,.505,2.1559;-3.6804,2.8948,-.6067;-4.6161,3.4628,-.575;-3.3299,2.8273,-1.6408;-2.9169,3.4096,-.0162;-5.2836,.4994,-.9529;-5.5606,-.4839,-.5615;-4.9443,.381,-1.986;-6.1573,1.1592,-.9303;-1.9197,-.0309,.0971;-.9974,-4.6926,.5244;-1.8117,-5.2838,.9344;1.1495,-4.5505,-.5739;2.0144,-5.0351,-1.0214;2.3785,-1.1035,-.1091;3.2935,-.3791,-.6722;4.1701,.3596,-1.5442;4.5096,1.0802,-.9379;5.2845,-.4111,-2.0349;5.0822,2.0054,.339;5.9195,-.7652,-1.2156;4.8735,-1.2636,-2.5781;5.877,.2022,-2.7202;6.0086,2.2651,.2081;4.3185,3.1732,.7003;3.3054,2.8297,.9088;4.7384,3.6408,1.5971;4.287,3.8988,-.1191;1.088,1.178,-.0816;1.5513,1.8446,-1.2292;.553,1.954,.9637;1.4595,3.2342,-1.3379;1.9671,1.2698,-2.0494;.4681,3.3445,.86;.1934,1.4551,1.859;.9154,3.9902,-.2959;1.8102,3.7255,-2.2415;.0529,3.9207,1.6826;.8474,5.0711,-.3807;/R:/0/N:13,17,22,26,30,60,56,58,4,35,54,55,37,3,9,12,53,1,2,39,8,7,34,21;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">opt freq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">12 12 12 12 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">0 0 0 0 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">-3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "Ph-TS10-12.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 13 13 13 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 39 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 9 37 3 7 5 35 6 35 37 8 34 39 53 10 11 39 13 17 39 14 15 16 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4157 1.5139 1.3942 1.4057 1.4834 1.0873 1.3959 1.0865 1.3965 1.3987 1.3636 2.086 1.5243 1.4935 1.0917 1.0988 1.5285 1.4899 1.4959 1.4046 1.0998 1.0961 1.0877 1.1005 1.0936 1.0901 1.8388 1.8387 1.8378 2.3493 1.0951 1.0939 1.0939 1.095 1.0939 1.094 1.094 1.0938 1.0951 1.0867 1.0877 1.2958 1.4403 1.001 1.441 1.6776 1.0953 1.0912 1.094 0.9711 1.4414 1.0898 1.0951 1.095 1.4057 1.4075 1.3969 1.0844 1.3969 1.0862 1.3976 1.0867 1.3975 1.0867 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 39 1 1 1 10 10 11 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 8 8 8 9 9 12 40 40 42 41 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 39 39 39 41 41 41 42 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 37 37 3 7 7 5 35 35 35 37 37 8 34 34 39 53 53 10 11 39 11 39 39 17 39 39 14 15 16 15 16 16 18 19 20 19 20 20 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 9 12 40 12 40 40 42 43 43 44 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">117.4978 120.5824 121.9184 117.9838 120.0291 121.9643 118.7251 121.3239 119.951 120.422 119.9913 119.5861 118.7156 120.8858 120.2707 117.5406 121.8121 120.598 110.8342 109.9394 107.5836 107.128 113.5029 107.7947 114.7711 122.5991 122.4209 108.0174 109.1496 113.6699 106.5144 109.2202 110.0049 106.69 111.3517 114.1446 107.3088 107.2026 109.7864 104.162 104.0293 114.7961 104.3049 112.1382 116.1299 110.6261 109.4246 109.4006 109.4011 109.3529 108.6033 110.8562 109.2069 109.1953 109.4643 109.6768 108.3988 109.4094 109.4491 110.532 108.6193 109.3959 109.4048 119.9945 119.8264 120.178 120.5204 119.4861 119.9911 110.3699 120.9752 109.8365 120.6655 103.968 85.5516 102.0619 113.7322 109.2121 166.8336 111.502 107.2282 109.4096 109.7627 109.6165 109.2707 111.7443 117.1776 108.8242 106.5655 110.366 111.3835 109.5374 108.9845 109.9269 120.7554 121.0695 118.0403 120.9041 119.5028 119.5814 121.1192 118.9907 119.8874 120.3783 119.5546 120.0665 120.121 119.6572 120.2219 119.4262 120.29 120.2824</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A113 A114 A115 A116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">7 39 7 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">34 40 34 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">21 41 21 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">56 14 56 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.4785</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.3452</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5137</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.4157</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="154">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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 34 34 2 2 2 8 8 8 7 7 7 53 53 53 7 7 39 39 1 1 1 10 10 10 11 11 11 17 17 17 39 39 39 13 13 13 39 39 39 13 13 13 17 17 17 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 8 8 9 9 12 12 40 43 40 40 40 42 42 42 41 41 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 21 21 21 21 21 21 39 39 39 39 39 39 53 53 53 53 39 39 39 39 39 39 39 39 39 13 13 13 13 13 13 17 17 17 17 17 17 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 42 42 43 43 43 43 43 43 44 44 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">3 7 3 7 10 11 39 10 11 39 4 38 4 38 5 35 5 35 8 34 8 34 4 36 4 36 3 36 3 36 1 38 1 38 39 53 39 53 22 26 30 22 26 30 9 12 40 9 12 40 54 55 54 55 8 12 40 8 12 40 8 12 40 14 15 16 14 15 16 18 19 20 18 19 20 8 9 40 8 9 40 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 42 43 42 43 42 43 44 44 45 46 47 45 46 47 48 49 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">-179.8344 1.8665 0.5824 -177.7167 162.8198 -78.9343 38.1946 -17.6029 100.643 -142.2281 -0.833 179.7337 179.6026 0.1692 -179.7469 0.2781 -1.4828 178.5422 -22.9277 152.9707 158.8428 -25.2588 -0.8936 179.4814 179.1317 -0.4932 -179.6556 -0.0319 0.6423 -179.7341 -179.4905 -0.0601 0.213 179.6434 -0.6972 176.7628 -176.6216 0.8384 85.5264 -156.508 -37.498 -99.524 18.4417 137.4517 42.2181 -106.8099 156.2764 -135.2743 75.6977 -21.216 -115.2117 60.4849 62.1718 -122.1317 -59.083 90.0557 -176.8163 177.9155 -32.9459 60.1822 59.4347 -151.4267 -58.2986 74.427 -41.0005 -164.2041 -100.4359 144.1366 20.933 88.6044 -28.1845 -153.182 -96.5225 146.6886 21.6911 -20.4759 -166.3599 90.0283 165.051 19.167 -84.4448 54.8644 -65.7384 175.3919 -54.1443 -174.7471 66.3832 177.8685 57.2657 -61.604 -52.937 -173.6227 68.0053 55.8686 -64.8171 176.8109 -177.6608 61.6536 -56.7185 -65.8529 175.238 54.6743 -174.7561 66.3348 -54.2289 61.3088 -57.6003 -178.164 76.5109 -162.9257 -168.2608 -47.6974 -46.8717 73.6917 38.7528 -81.93 -60.9741 59.2013 177.6007 52.2879 172.4633 -69.1373 110.3647 -123.1029 56.0918 174.9465 -62.6566 -175.9559 -57.1012 65.2956 174.6382 -4.114 -1.1857 -179.9379 -175.0223 4.3831 0.7878 -179.8067 0.678 -179.0424 179.4292 -0.2912 0.1238 -179.858 -179.2764 0.7419 0.26 179.817 179.979 -0.464 -0.6555 179.7875 179.3262 -0.2309</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">9.00e-02</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>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="183">-0.01252 0.00027 0.00068 0.00141 0.00148 0.00167 0.00190 0.00203 0.00233 0.00342 0.00414 0.00537 0.00645 0.00743 0.00874 0.01056 0.01230 0.01399 0.01476 0.01555 0.01600 0.01665 0.01739 0.01764 0.01768 0.01809 0.01859 0.01995 0.01996 0.02023 0.02229 0.02251 0.02353 0.02392 0.02446 0.02527 0.02638 0.02686 0.02711 0.02786 0.02805 0.02853 0.03025 0.03307 0.03623 0.03911 0.04005 0.04060 0.04098 0.04134 0.04198 0.04224 0.04410 0.04521 0.04791 0.05190 0.05290 0.05317 0.05909 0.06088 0.06189 0.06478 0.06551 0.06673 0.06734 0.06964 0.07337 0.07731 0.08206 0.08563 0.08685 0.09696 0.10857 0.11112 0.11174 0.11404 0.11431 0.11499 0.11556 0.11659 0.11742 0.11883 0.12188 0.12377 0.12454 0.12464 0.12491 0.12625 0.12756 0.12793 0.12909 0.13088 0.13110 0.13426 0.13540 0.13746 0.13762 0.14223 0.14361 0.14952 0.15112 0.15228 0.15963 0.16120 0.16737 0.17794 0.18146 0.18433 0.18556 0.18850 0.19071 0.19078 0.19160 0.19274 0.19317 0.19352 0.19439 0.19549 0.20970 0.21383 0.21555 0.21906 0.22646 0.23545 0.25657 0.27777 0.28270 0.28733 0.29383 0.30587 0.31640 0.32975 0.33094 0.33273 0.33581 0.33687 0.33787 0.33973 0.34047 0.34119 0.34164 0.34214 0.34415 0.34445 0.34462 0.34487 0.34639 0.34685 0.34876 0.34985 0.34998 0.35019 0.35281 0.35461 0.35736 0.35892 0.35901 0.36082 0.36101 0.36219 0.36239 0.36283 0.36608 0.36639 0.36739 0.37199 0.38837 0.41207 0.41322 0.41702 0.42073 0.42783 0.45957 0.46137 0.46625 0.46700 0.47109 0.49123 0.50338 0.50479 0.50630 0.52380 0.69806</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R43       R42       R46       D59       D56</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.75098  -0.46695   0.18683  -0.11270  -0.10282</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D49       D62       D80      A116       D46</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 83.89 degrees.</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">0.00031612 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="335">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 13 13 13 17 17 17 21 21 21 21 22 22 22 26 26 26 30 30 30 35 37 39 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 9 37 3 7 5 35 6 35 37 8 34 39 53 10 11 39 13 17 39 14 15 16 18 19 20 22 26 30 34 23 24 25 27 28 29 31 32 33 36 38 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4157 1.5139 1.3942 1.4057 1.4834 1.0873 1.3959 1.0865 1.3965 1.3987 1.3636 2.086 1.5243 1.4935 1.0917 1.0988 1.5285 1.4899 1.4959 1.4046 1.0998 1.0961 1.0877 1.1005 1.0936 1.0901 1.8388 1.8387 1.8378 2.3493 1.0951 1.0939 1.0939 1.095 1.0939 1.094 1.094 1.0938 1.0951 1.0867 1.0877 1.2958 1.4403 1.001 1.441 1.6776 1.0953 1.0912 1.094 0.9711 1.4414 1.0898 1.0951 1.095 1.4057 1.4075 1.3969 1.0844 1.3969 1.0862 1.3976 1.0867 1.3975 1.0867 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">2 2 9 1 1 3 2 2 5 6 6 35 2 2 8 7 7 39 1 1 1 10 10 11 13 13 17 12 12 12 14 14 15 12 12 12 18 18 19 22 22 22 26 26 30 21 21 21 23 23 24 21 21 21 27 27 28 21 21 21 31 31 32 3 3 4 1 1 4 8 8 8 9 9 12 40 40 42 41 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 8 8 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 35 35 35 37 37 37 39 39 39 39 39 39 41 41 41 42 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 37 37 3 7 7 5 35 35 35 37 37 8 34 34 39 53 53 10 11 39 11 39 39 17 39 39 14 15 16 15 16 16 18 19 20 19 20 20 26 30 34 30 34 34 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 4 36 36 4 38 38 9 12 40 12 40 40 42 43 43 44 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">117.4978 120.5824 121.9184 117.9838 120.0291 121.9643 118.7251 121.3239 119.951 120.422 119.9913 119.5861 118.7156 120.8858 120.2707 117.5406 121.8121 120.598 110.8342 109.9394 107.5836 107.128 113.5029 107.7947 114.7711 122.5991 122.4209 108.0174 109.1496 113.6699 106.5144 109.2202 110.0049 106.69 111.3517 114.1446 107.3088 107.2026 109.7864 104.162 104.0293 114.7961 104.3049 112.1382 116.1299 110.6261 109.4246 109.4006 109.4011 109.3529 108.6033 110.8562 109.2069 109.1953 109.4643 109.6768 108.3988 109.4094 109.4491 110.532 108.6193 109.3959 109.4048 119.9945 119.8264 120.178 120.5204 119.4861 119.9911 110.3699 120.9752 109.8365 120.6655 103.968 85.5516 102.0619 113.7322 109.2121 166.8336 111.502 107.2282 109.4096 109.7627 109.6165 109.2707 111.7443 117.1776 108.8242 106.5655 110.366 111.3835 109.5374 108.9845 109.9269 120.7554 121.0695 118.0403 120.9041 119.5028 119.5814 121.1192 118.9907 119.8874 120.3783 119.5546 120.0665 120.121 119.6572 120.2219 119.4262 120.29 120.2824</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A113 A114 A115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">7 39 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">34 40 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">21 41 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">56 14 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.4785</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.3452</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5137</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="153">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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">9 9 37 37 2 2 2 37 37 37 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 37 37 6 6 35 35 2 2 34 34 2 2 2 8 8 8 7 7 7 53 53 53 7 7 39 39 1 1 1 10 10 10 11 11 11 17 17 17 39 39 39 13 13 13 39 39 39 13 13 13 17 17 17 26 26 26 30 30 30 34 34 34 22 22 22 30 30 30 34 34 34 22 22 22 26 26 26 34 34 34 8 8 9 9 12 12 40 43 40 40 40 42 42 42 41 41 42 42 42 48 48 48 8 8 55 55 8 8 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">2 2 2 2 9 9 9 9 9 9 37 37 37 37 3 3 3 3 7 7 7 7 35 35 35 35 35 35 35 35 37 37 37 37 8 8 8 8 21 21 21 21 21 21 39 39 39 39 39 39 53 53 53 53 39 39 39 39 39 39 39 39 39 13 13 13 13 13 13 17 17 17 17 17 17 39 39 39 39 39 39 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 41 41 41 41 41 41 42 42 43 43 43 43 43 43 44 44 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">3 7 3 7 10 11 39 10 11 39 4 38 4 38 5 35 5 35 8 34 8 34 4 36 4 36 3 36 3 36 1 38 1 38 39 53 39 53 22 26 30 22 26 30 9 12 40 9 12 40 54 55 54 55 8 12 40 8 12 40 8 12 40 14 15 16 14 15 16 18 19 20 18 19 20 8 9 40 8 9 40 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 42 43 42 43 42 43 44 44 45 46 47 45 46 47 48 49 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-179.8344 1.8665 0.5824 -177.7167 162.8198 -78.9343 38.1946 -17.6029 100.643 -142.2281 -0.833 179.7337 179.6026 0.1692 -179.7469 0.2781 -1.4828 178.5422 -22.9277 152.9707 158.8428 -25.2588 -0.8936 179.4814 179.1317 -0.4932 -179.6556 -0.0319 0.6423 -179.7341 -179.4905 -0.0601 0.213 179.6434 -0.6972 176.7628 -176.6216 0.8384 85.5264 -156.508 -37.498 -99.524 18.4417 137.4517 42.2181 -106.8099 156.2764 -135.2743 75.6977 -21.216 -115.2117 60.4849 62.1718 -122.1317 -59.083 90.0557 -176.8163 177.9155 -32.9459 60.1822 59.4347 -151.4267 -58.2986 74.427 -41.0005 -164.2041 -100.4359 144.1366 20.933 88.6044 -28.1845 -153.182 -96.5225 146.6886 21.6911 -20.4759 -166.3599 90.0283 165.051 19.167 -84.4448 54.8644 -65.7384 175.3919 -54.1443 -174.7471 66.3832 177.8685 57.2657 -61.604 -52.937 -173.6227 68.0053 55.8686 -64.8171 176.8109 -177.6608 61.6536 -56.7185 -65.8529 175.238 54.6743 -174.7561 66.3348 -54.2289 61.3088 -57.6003 -178.164 76.5109 -162.9257 -168.2608 -47.6974 -46.8717 73.6917 38.7528 -81.93 -60.9741 59.2013 177.6007 52.2879 172.4633 -69.1373 110.3647 -123.1029 56.0918 174.9465 -62.6566 -175.9559 -57.1012 65.2956 174.6382 -4.114 -1.1857 -179.9379 -175.0223 4.3831 0.7878 -179.8067 0.678 -179.0424 179.4292 -0.2912 0.1238 -179.858 -179.2764 0.7419 0.26 179.817 179.979 -0.464 -0.6555 179.7875 179.3262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0817328504</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1729965 0.1023681 0.0715380</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>
                     </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="8">Defaulting to unpruned grid for atomic number 79.</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= 507 507 507 508 508 MxSgAt= 63 MxSgA2= 63.</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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1563.10227348077</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1563.10227348</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.465023191190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.925097846179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.731804751501e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      837116 IEndB=      837116 NGot=  5502926848 MDV=  5502375215</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5502375215 LenY=  5502106373</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    63.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     64 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283)</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= 5502925726 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 79.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">192 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 4.57D+02 1.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.82D+01 1.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.17D-01 6.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.22D-03 3.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.64D-06 1.41D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.75D-09 3.12D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.64D-12 9.43D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 2.11D-15 3.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 2.02D-16 1.50D-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 1092 with 192 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 432.97 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">453.971 6.288 515.091 -34.778 -4.841 329.855</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">495.803 12.864 581.709 -53.217 -9.382 428.035</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">PT23654.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 19:21:19 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-10.23867 -10.23266 -10.21410 -10.20764 -10.20693 -10.20622 -10.20272 -10.20186 -10.19662 -10.19648 -10.19595 -10.19581 -10.19531 -10.19513 -10.19459 -10.19416 -10.19329 -10.19113 -10.19045 -10.18892 -10.18762 -10.18676 -6.59619 -4.75784 -4.75782 -4.75510 -4.15725 -2.34441 -2.32504 -2.32410 -1.06888 -1.05162 -0.89950 -0.86545 -0.86278 -0.81563 -0.79040 -0.78460 -0.76323 -0.75513 -0.74549 -0.73797 -0.71810 -0.71517 -0.71334 -0.71302 -0.70792 -0.67590 -0.63219 -0.61528 -0.60013 -0.59147 -0.57622 -0.56680 -0.55828 -0.53919 -0.53520 -0.52766 -0.51494 -0.50932 -0.49237 -0.47785 -0.47295 -0.46853 -0.46563 -0.46457 -0.46299 -0.45658 -0.45518 -0.45332 -0.44837 -0.44792 -0.44397 -0.43946 -0.42913 -0.42600 -0.42402 -0.42268 -0.42228 -0.41517 -0.41313 -0.40860 -0.40801 -0.40609 -0.39737 -0.38874 -0.38131 -0.37041 -0.36555 -0.36290 -0.36263 -0.36199 -0.36015 -0.35058 -0.34619 -0.33936 -0.32760 -0.31639 -0.31073 -0.30033 -0.29930 -0.29876 -0.28197 -0.27508 -0.26535 -0.25759 -0.25361 -0.24500 -0.21562</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="374">-0.09637 -0.04580 -0.02490 -0.01860 -0.01115 -0.01000 -0.00504 -0.00072 0.02460 0.04021 0.04387 0.05322 0.05956 0.06427 0.06893 0.09112 0.09558 0.09940 0.10010 0.10360 0.10375 0.10933 0.11006 0.11632 0.11712 0.11719 0.12666 0.12776 0.13466 0.13975 0.14125 0.14410 0.14555 0.14884 0.15222 0.15352 0.15759 0.15903 0.16170 0.16355 0.16534 0.17029 0.17251 0.17384 0.17775 0.18061 0.18238 0.18500 0.18714 0.19265 0.19577 0.19640 0.20422 0.20565 0.21405 0.21966 0.22762 0.23311 0.23609 0.24383 0.24994 0.25430 0.25765 0.26813 0.27382 0.28086 0.29129 0.29950 0.30409 0.30980 0.32151 0.32978 0.33549 0.34513 0.36168 0.36358 0.39581 0.40015 0.40645 0.40935 0.42858 0.44006 0.44905 0.46342 0.46442 0.46754 0.48334 0.48619 0.48868 0.49252 0.50210 0.51221 0.51587 0.52981 0.53322 0.54100 0.54933 0.55622 0.55920 0.56636 0.56914 0.57434 0.57843 0.58515 0.59150 0.60034 0.60507 0.61068 0.61229 0.61532 0.61865 0.62519 0.62652 0.63192 0.63361 0.63771 0.64124 0.64342 0.65340 0.65472 0.65891 0.66882 0.67054 0.67805 0.68965 0.69286 0.69372 0.69975 0.70903 0.71244 0.71661 0.72508 0.73198 0.73567 0.74513 0.75252 0.76303 0.77022 0.77872 0.78367 0.78602 0.79167 0.79828 0.80225 0.81311 0.81723 0.82271 0.82446 0.83171 0.83428 0.83909 0.83975 0.84338 0.84500 0.85320 0.85406 0.86075 0.86151 0.87131 0.87255 0.87639 0.87983 0.88495 0.88902 0.89281 0.89458 0.90047 0.90228 0.90800 0.91086 0.91930 0.92171 0.92474 0.93065 0.93656 0.94226 0.94429 0.94821 0.95164 0.95661 0.96702 0.97078 0.98531 0.98578 0.99059 0.99553 1.00192 1.00892 1.01425 1.02312 1.02804 1.03210 1.03422 1.04019 1.05038 1.05717 1.06225 1.07949 1.08185 1.09783 1.10485 1.11872 1.12639 1.12961 1.13459 1.13707 1.15205 1.15723 1.16614 1.18525 1.19674 1.20166 1.21324 1.23343 1.24643 1.25738 1.26172 1.26976 1.28828 1.30240 1.31391 1.33082 1.33441 1.34922 1.36678 1.37605 1.39024 1.39730 1.40958 1.42677 1.43180 1.44236 1.44567 1.44804 1.45285 1.46610 1.47318 1.47699 1.48326 1.48989 1.49816 1.50430 1.51845 1.52249 1.53302 1.53847 1.55268 1.56552 1.60377 1.61921 1.63020 1.63037 1.66112 1.67540 1.68711 1.68944 1.70274 1.71557 1.73823 1.74784 1.76141 1.77220 1.78734 1.80082 1.80188 1.80558 1.81437 1.82022 1.83313 1.84746 1.86056 1.86737 1.88361 1.88933 1.90170 1.91192 1.91527 1.91999 1.92444 1.94248 1.95483 1.97204 1.98790 1.99116 1.99622 2.01017 2.01212 2.02819 2.04028 2.05161 2.06620 2.07247 2.08102 2.08665 2.08843 2.10106 2.10813 2.12124 2.12710 2.13332 2.14447 2.14814 2.16175 2.18562 2.18902 2.20142 2.21126 2.21382 2.21538 2.22515 2.22671 2.23282 2.23983 2.24760 2.24894 2.25052 2.25785 2.26650 2.27341 2.27823 2.28222 2.29738 2.30098 2.30570 2.31194 2.31379 2.32628 2.33150 2.33865 2.34305 2.37278 2.37805 2.40396 2.42185 2.42626 2.45158 2.48019 2.48845 2.51451 2.52654 2.55034 2.56948 2.59209 2.60315 2.61659 2.63518 2.64428 2.65241 2.66882 2.70389 2.72013 2.72669 2.74204 2.75382 2.76717 2.77792 2.78124 2.78504 2.79677 2.80346 2.81935 2.86892 2.91533 2.96284 2.98460 3.03163 3.11980 3.17960 3.40031 3.42372 43.65624 43.75036 43.97564 87.92753</array>
                     <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="63">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="63">C C C C H H C C C H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H O H C O H H H H C H H H C C C C H C H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="63">0.115995 0.080459 -0.200848 -0.141438 0.172637 0.143401 -0.142551 -0.002990 -0.356000 0.165395 0.188583 0.262940 -0.548325 0.227191 0.207269 0.206596 -0.531827 0.228242 0.203139 0.199658 0.633261 -0.653705 0.197765 0.211637 0.212062 -0.656680 0.196762 0.213995 0.212726 -0.654248 0.211929 0.213246 0.197275 -0.285952 -0.150029 0.143028 -0.207873 0.138753 -0.295933 0.336396 -0.654316 0.478581 -0.238641 -0.656626 0.171446 0.191544 0.186919 0.446673 -0.224407 0.188902 0.168270 0.168454 0.081314 -0.179563 -0.169473 -0.141962 0.158492 -0.147451 0.173698 -0.139133 0.147482 0.150470 0.147387</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="28">1 2 3 4 7 8 9 12 13 17 21 22 26 30 34 35 37 39 41 43 44 49 53 54 55 56 58 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C C C C C C C P C C C Au C C C O C O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.115995 0.080459 -0.028211 0.001963 -0.142551 -0.002990 -0.002022 0.262940 0.092730 0.099212 0.633261 -0.032241 -0.033196 -0.031798 -0.285952 -0.007001 -0.069120 0.040463 -0.175735 0.311267 -0.209952 0.301219 0.081314 -0.021070 0.004225 0.005520 0.003018 0.008254</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.40701084e+00 1.81811982e+00 5.53242838e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.53971437e+02 6.28783175e+00 5.15090770e+02 -3.47783230e+01 -4.84114988e+00 3.29854653e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-420.6430 -17.3798 -4.4592 0.0012 0.0013 0.0014 10.0822 21.6492 26.8832</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="183">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">548.1959109999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H18.C3H9P.2CH4O.Au/c1-14(2)18-12-16-10-6-7-11-17(16)13-19(18)15-8-4-3-5-9-15;1-4(2)3;2*1-2;/h3-11,18H,12H2,1-2H3;1-3H3;2*2H,1H3;/rC22H27AuP.2CH4O/c1-16(2)20-15-18-13-9-10-14-19(18)22(23-24(3,4)5)21(20)17-11-7-6-8-12-17;2*1-2/h6-14,20H,15H2,1-5H3;2*2H,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
