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        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">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODO01</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">NSF</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">coments</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
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               </parameter>
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                  <scalar dataType="xsd:integer">61</scalar>
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                  <scalar dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">121</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">605</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">177</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">177</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H29BIN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H29BIN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/Def2SVP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(ts,noeigentest,calcfc)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprintgfinput</scalar>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a22 a28" order="S"/>
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                  <bond atomRefs2="a26 a31" order="S"/>
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                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
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                  <bond atomRefs2="a48 a50" order="S"/>
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                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
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                  <bond atomRefs2="a54 a56" order="S"/>
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                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
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                        inline="InChI=1/C24H20BN2.C4H9I/c1-26-14-15-27(24(26)25)19-12-13-21-18(16-19)8-5-11-23(21)22-10-4-7-17-6-2-3-9-20(17)22;1-4(2,3)5/h2-16H,25H2,1H3;1-3H3">
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                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=e11_tBuI_TS.log</array>
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               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=e11_tBuI_TS.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=24000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</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=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=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=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3</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=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,11=1,18=20,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">12 12 12 12 12 12 1 1 12 12 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 1 1 14 14 11 1 1 12 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 1 1 2 2 3 1 1 0 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">-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 /usr/local/CompChem/Gaussian/g16/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 5 5 6 9 9 10 10 12 12 13 17 17 18 18 19 19 20 20 21 21 22 22 24 24 26 26 27 29 34 34 34 35 35 35 36 36 40 41 41 41 44 44 44 48 48 48 48 50 50 50 54 54 54 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 6 7 3 8 4 9 5 10 6 11 39 13 17 12 14 13 15 16 18 19 20 21 22 23 24 25 26 27 27 28 29 30 29 31 32 33 36 37 39 39 40 41 38 40 44 42 43 49 45 46 47 49 50 54 58 51 52 53 55 56 57 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.3718 1.4162 1.0919 1.4228 1.0912 1.4253 1.4331 1.4184 1.4217 1.3715 1.0917 1.4259 1.3782 1.4922 1.371 1.0925 1.4155 1.0919 1.0925 1.434 1.3782 1.4234 1.4263 1.4151 1.0925 1.3734 1.0916 1.4222 1.4218 1.3713 1.092 1.4157 1.092 1.3726 1.093 1.0928 1.0921 1.3553 1.0855 1.3827 1.3693 1.3616 1.5516 1.0858 1.3771 1.4482 1.2094 1.2063 2.7073 1.098 1.0965 1.0996 2.4473 1.5126 1.5127 1.5129 1.1076 1.1002 1.1003 1.1004 1.1076 1.1004 1.1005 1.1074 1.1007</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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 10 10 13 9 9 12 9 9 18 17 17 20 17 17 22 18 18 24 18 18 26 19 19 27 20 20 29 21 21 29 21 21 22 24 24 26 36 36 37 39 39 40 34 34 38 6 6 34 35 35 36 35 35 35 42 42 43 40 40 40 45 45 46 49 49 49 50 50 54 48 48 48 51 51 52 48 48 48 55 55 56 48 48 48 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 27 27 27 29 29 29 34 34 34 35 35 35 36 36 36 39 39 39 40 40 40 41 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 39 39 13 17 17 12 14 14 13 15 15 12 16 16 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 27 28 28 29 30 30 29 31 31 22 32 32 26 33 33 37 39 39 40 41 41 38 40 40 34 35 35 36 44 44 42 43 49 43 49 49 45 46 47 46 47 47 50 54 58 54 58 58 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">119.9566 120.4942 119.5448 121.0277 119.7184 119.248 118.4475 122.44 119.1125 119.5682 119.6563 120.7738 120.2113 119.7084 120.0794 120.777 118.7364 120.4788 119.2625 120.828 119.9075 120.2244 118.7374 121.0376 120.2888 120.2681 119.4411 121.4502 118.9674 119.5782 120.7726 119.7183 119.5069 122.3561 119.0417 118.6015 121.3002 119.0603 119.637 120.8911 119.1333 119.9755 119.0871 119.4029 121.5094 120.1821 119.4882 120.3291 120.4514 119.8185 119.7298 120.9138 118.6427 120.4434 120.5606 118.8397 120.5996 120.052 119.7641 120.1834 131.0901 106.9659 121.9264 104.9274 129.1833 125.883 130.5225 107.1773 122.2976 123.3534 126.3781 110.2652 110.6629 123.8701 125.3888 115.8911 117.5486 96.501 120.1025 98.0294 100.8932 110.4854 108.7818 109.5852 109.5519 108.7321 109.6935 105.3641 105.289 105.0037 113.4118 113.3689 113.3228 109.6655 111.7828 111.7914 107.6567 107.6132 108.1556 111.7908 109.6888 111.763 107.6078 108.2429 107.5693 111.7239 109.7131 111.7673 107.5939 108.298 107.5682</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="2">A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.3061</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.6112</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="164">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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 5 5 3 3 17 17 3 3 13 13 4 4 14 14 10 10 15 15 9 9 19 19 9 9 18 18 17 17 21 21 17 17 20 20 17 17 23 23 18 18 25 25 18 18 27 27 18 18 26 26 19 19 28 28 20 20 30 30 21 21 31 31 37 37 39 39 36 36 37 37 40 40 41 41 39 39 41 41 39 39 39 40 40 40 34 34 38 38 35 35 35 36 36 36 35 35 35 42 42 42 43 43 43 49 49 49 54 54 54 58 58 58 49 49 49 50 50 50 58 58 58 49 49 49 50 50 50 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="164">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 39 39 39 39 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 41 41 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 58 58 58 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="164">3 8 3 8 5 39 5 39 4 9 4 9 5 10 5 10 13 17 13 17 6 11 6 11 12 14 12 14 1 39 1 39 34 35 34 35 12 16 12 16 18 19 18 19 13 15 13 15 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 27 28 27 28 29 30 29 30 29 31 29 31 22 32 22 32 21 32 21 32 26 33 26 33 24 33 24 33 38 40 38 40 6 35 6 35 6 34 6 34 36 44 36 44 42 43 49 42 43 49 35 44 35 44 45 46 47 45 46 47 50 54 58 50 54 58 50 54 58 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 59 60 61 59 60 61 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="164">-0.8904 179.9966 178.3441 -0.769 -0.0091 -178.994 -179.2508 1.7642 0.8899 -179.1432 -179.993 -0.0261 -0.014 179.5203 -179.982 -0.4478 -179.1484 0.3406 0.8183 -179.6927 -0.8622 179.4914 179.6089 -0.0375 -0.1824 179.5587 179.3461 -0.9127 0.8857 179.8529 -179.4692 -0.502 54.6708 -126.0577 -124.3172 54.9542 -0.5747 -179.8217 179.9315 0.6845 74.0343 -106.5073 -106.48 72.9784 0.4443 179.9264 -179.2908 0.1913 -0.0615 179.1811 -179.5479 -0.3054 0.6381 -179.671 -178.8215 0.8695 179.9997 0.5735 -0.535 -179.9612 -179.7203 0.3939 0.5875 -179.2984 179.7193 -0.5614 -0.578 179.1413 -0.1273 -179.8387 179.2957 -0.4157 -0.1746 179.9921 179.7103 -0.123 0.1668 -179.9464 -179.5464 0.3404 -0.0918 -179.9416 179.6205 -0.2294 0.4437 -179.7092 -179.8473 -0.0002 -0.254 179.9977 179.5794 -0.1688 0.2539 -179.999 -179.6309 0.1163 -0.6723 178.7443 -179.129 0.2877 179.2802 -0.0945 0.6507 -178.724 -179.4904 -0.139 -0.3801 178.9712 0.3236 177.2571 -178.8253 -1.8917 162.1157 10.2313 -95.6692 -18.9454 -170.8298 83.2697 -0.3904 -177.2672 179.085 2.2082 63.0787 -176.63 -56.7097 -120.4413 -0.1501 119.7703 -149.196 -28.0612 91.9361 -31.2604 89.8744 -150.1283 91.2259 -147.6394 -27.6421 -179.8252 -60.5056 60.904 65.5317 -175.1487 -53.7391 -65.5453 53.7744 175.1839 60.415 179.694 -61.0926 175.103 -65.618 53.5953 -53.7973 65.4817 -175.305 60.8019 -179.9629 -60.7323 -53.6937 65.5414 -175.228 175.1853 -65.5796 53.651</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="164">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">638</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">605</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1045</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">638</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3240.9828706015</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 352</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="177">-0.03710 0.00006 0.00115 0.00266 0.00349 0.00354 0.00495 0.00508 0.00789 0.00858 0.01207 0.01338 0.01471 0.01484 0.01510 0.01598 0.01654 0.01755 0.01781 0.01805 0.01820 0.01887 0.01927 0.01971 0.02004 0.02033 0.02156 0.02325 0.02336 0.02346 0.02423 0.02438 0.02469 0.02504 0.02550 0.02567 0.02585 0.02603 0.02685 0.02701 0.02712 0.02798 0.02882 0.02900 0.02918 0.02981 0.02990 0.03490 0.03684 0.04104 0.04127 0.04314 0.04323 0.04398 0.04457 0.04522 0.04564 0.04582 0.04644 0.04788 0.04854 0.05823 0.05871 0.06056 0.09829 0.09989 0.10205 0.10277 0.10594 0.11052 0.11168 0.11238 0.11453 0.11709 0.11823 0.11954 0.11970 0.12047 0.12091 0.12235 0.12248 0.12257 0.12391 0.12430 0.12432 0.13418 0.14008 0.14195 0.14212 0.14752 0.15298 0.16126 0.16206 0.17572 0.17941 0.17964 0.18143 0.18450 0.18549 0.18834 0.19104 0.19234 0.19417 0.19993 0.20344 0.20396 0.20530 0.20912 0.21250 0.21848 0.22383 0.23059 0.23537 0.23833 0.24168 0.26777 0.27257 0.27646 0.29730 0.29841 0.30243 0.30281 0.31256 0.32283 0.32757 0.32761 0.32785 0.33596 0.34319 0.34335 0.34483 0.34543 0.34567 0.34609 0.34729 0.34807 0.35471 0.35795 0.36084 0.36241 0.36289 0.36356 0.36370 0.36433 0.36439 0.36475 0.36508 0.36541 0.36586 0.36660 0.36755 0.37929 0.38280 0.38314 0.38429 0.39159 0.41229 0.41506 0.41609 0.41919 0.42822 0.44093 0.44808 0.45360 0.45699 0.46272 0.46687 0.50303 0.51433 0.51448 0.51725 0.52201 0.52757 0.52970 0.53458 0.53966 0.57989</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">2.363942375e-13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00167034 0.00000189 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000107 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="342">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 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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.633219e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 5 5 6 9 9 10 10 12 12 13 17 17 18 18 19 19 20 20 21 21 22 22 24 24 26 26 27 29 34 34 34 35 35 35 36 36 40 41 41 41 44 44 44 48 48 48 48 50 50 50 54 54 54 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 6 7 3 8 4 9 5 10 6 11 39 13 17 12 14 13 15 16 18 19 20 21 22 23 24 25 26 27 27 28 29 30 29 31 32 33 36 37 39 39 40 41 38 40 44 42 43 49 45 46 47 49 50 54 58 51 52 53 55 56 57 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.3718 1.4164 1.0919 1.4227 1.0912 1.4253 1.433 1.4184 1.4218 1.3716 1.0916 1.4251 1.3782 1.4922 1.371 1.0925 1.4155 1.0919 1.0925 1.434 1.3782 1.4234 1.4263 1.4151 1.0925 1.3734 1.0916 1.4222 1.4218 1.3713 1.092 1.4157 1.092 1.3727 1.093 1.0928 1.0921 1.3553 1.0855 1.3828 1.3713 1.3635 1.5467 1.0858 1.377 1.4476 1.209 1.206 2.7478 1.0982 1.0965 1.0997 2.4379 1.5133 1.5134 1.5136 1.1073 1.1 1.1001 1.1003 1.1073 1.1003 1.1003 1.1072 1.1005</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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 10 10 13 9 9 12 9 9 18 17 17 20 17 17 22 18 18 24 18 18 26 19 19 27 20 20 29 21 21 29 21 21 22 24 24 26 36 36 37 39 39 40 34 34 38 6 6 34 35 35 36 35 35 35 42 42 43 40 40 40 45 45 46 49 49 49 50 50 54 48 48 48 51 51 52 48 48 48 55 55 56 48 48 48 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 27 27 27 29 29 29 34 34 34 35 35 35 36 36 36 39 39 39 40 40 40 41 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 39 39 13 17 17 12 14 14 13 15 15 12 16 16 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 27 28 28 29 30 30 29 31 31 22 32 32 26 33 33 37 39 39 40 41 41 38 40 40 34 35 35 36 44 44 42 43 49 43 49 49 45 46 47 46 47 47 50 54 58 54 58 58 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">119.9868 120.489 119.5197 121.0271 119.7202 119.2468 118.4385 122.4448 119.1167 119.5702 119.6426 120.7854 120.2392 119.695 120.0652 120.7267 118.7442 120.5213 119.2702 120.8211 119.9069 120.2352 118.7354 121.0289 120.2885 120.269 119.4404 121.4412 118.9719 119.5826 120.7593 119.7329 119.5056 122.3515 119.0449 118.6028 121.299 119.0606 119.638 120.8909 119.1298 119.9793 119.0863 119.4011 121.512 120.1842 119.4875 120.3277 120.4506 119.8191 119.7301 120.9133 118.643 120.4436 120.5596 118.8406 120.5996 120.053 119.7641 120.1824 131.0525 107.008 121.921 104.8473 129.2163 125.9322 130.4847 107.2247 122.2879 123.3599 126.3819 110.256 110.6629 123.862 125.4021 116.327 117.9956 95.8353 120.404 96.9372 100.1619 110.5116 108.7974 109.648 109.5177 108.703 109.6517 105.5134 105.4525 105.1599 113.2807 113.2362 113.1968 109.5637 111.7875 111.7967 107.688 107.6455 108.1875 111.7958 109.5854 111.7672 107.6422 108.2727 107.6031 111.7305 109.6098 111.7738 107.625 108.3263 107.6025</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1">A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">48</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.3906</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="163">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 D155 D156 D157 D158 D159 D160 D161 D162 D163</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="163">6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 5 5 3 3 17 17 3 3 13 13 4 4 14 14 10 10 15 15 9 9 19 19 9 9 18 18 17 17 21 21 17 17 20 20 17 17 23 23 18 18 25 25 18 18 27 27 18 18 26 26 19 19 28 28 20 20 30 30 21 21 31 31 37 37 39 39 36 36 37 37 40 40 41 41 39 39 41 41 39 39 39 40 40 40 34 34 38 38 35 35 35 36 36 36 35 35 35 42 42 42 43 43 43 49 49 49 54 54 54 58 58 58 49 49 49 50 50 50 58 58 58 49 49 49 50 50 50 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 39 39 39 39 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 41 41 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 58 58 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="163">3 8 3 8 5 39 5 39 4 9 4 9 5 10 5 10 13 17 13 17 6 11 6 11 12 14 12 14 1 39 1 39 34 35 34 35 12 16 12 16 18 19 18 19 13 15 13 15 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 27 28 27 28 29 30 29 30 29 31 29 31 22 32 22 32 21 32 21 32 26 33 26 33 24 33 24 33 38 40 38 40 6 35 6 35 6 34 6 34 36 44 36 44 42 43 49 42 43 49 35 44 35 44 45 46 47 45 46 47 50 54 58 50 54 58 50 54 58 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 59 60 61 59 60 61 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="163">-0.8846 -179.9952 178.3425 -0.7681 -0.0132 -179.008 -179.2477 1.7574 0.8947 -179.1396 -179.9905 -0.0248 -0.0314 179.4862 -179.9983 -0.4807 -179.1199 0.3998 0.8455 -179.6348 -0.8432 179.4424 179.6449 -0.0696 -0.1677 179.5814 179.3439 -0.907 0.8772 179.8542 -179.4094 -0.4324 54.5362 -126.0651 -124.4608 54.9379 -0.5778 -179.8208 179.8981 0.6551 74.0444 -106.4986 -106.439 73.0181 0.4539 179.9296 -179.2894 0.1863 -0.0771 179.1613 -179.5571 -0.3187 0.6285 -179.6798 -178.8297 0.8619 -179.9956 0.5776 -0.5318 -179.9586 -179.7244 0.384 0.5826 -179.309 179.7235 -0.5549 -0.5732 179.1485 -0.1249 -179.8366 179.2986 -0.4131 -0.1733 179.9884 179.7173 -0.1209 0.1655 -179.9464 -179.5501 0.3381 -0.0929 -179.9445 179.6218 -0.2299 0.4403 -179.7107 -179.8505 -0.0015 -0.2516 179.9963 179.5868 -0.1653 0.2515 -179.9974 -179.6346 0.1165 -0.6861 178.7173 -179.1038 0.2996 179.3582 -0.1258 0.764 -178.72 -179.566 -0.1014 -0.2929 179.1717 0.2931 177.3299 -179.0113 -1.9746 163.644 9.1495 -95.6348 -17.2238 -171.7182 83.4974 -0.3787 -177.3598 179.0846 2.1034 62.9615 -176.7635 -56.8471 -120.4406 -0.1656 119.7508 -148.5002 -27.361 92.6832 -30.5265 90.6127 -149.3431 91.7722 -147.0886 -27.0444 -179.8165 -60.5218 60.936 65.3201 -175.3852 -53.9274 -65.3264 53.9683 175.4261 60.4542 179.7113 -61.0986 175.3539 -65.389 53.8011 -53.9799 65.2772 -175.5327 60.8156 -179.974 -60.7644 -53.8863 65.3241 -175.4663 175.4253 -65.3643</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="163">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
               </module>
            </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-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0518709563</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H29BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.380822"
                                 y3="1.720071"
                                 z3="-0.860387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.444864"
                                 y3="0.856639"
                                 z3="-0.79641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.249581"
                                 y3="-0.530873"
                                 z3="-0.549524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.917215"
                                 y3="-1.010878"
                                 z3="-0.388254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,40,39;50,54,58,48,49/E:;(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3;/rA:61nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNBHHCHHHCICHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s41;s40;s44;s44;s44;;s48;s48;s50;s50;s50;s48;s54;s54;s54;s48;s58;s58;s58;/rC:1.3808,1.7201,-.8604;2.4449,.8566,-.7964;2.2496,-.5309,-.5495;.9172,-1.0109,-.3883;-.1692,-.1033,-.4766;.0619,1.2303,-.6981;1.5425,2.7875,-1.0235;3.4594,1.2382,-.922;3.3399,-1.4564,-.4588;.6918,-2.3944,-.1507;-1.1911,-.4699,-.3617;1.7495,-3.2639,-.0807;3.0745,-2.7902,-.2349;-.3349,-2.7448,-.0221;1.5773,-4.3264,.1028;3.9094,-3.4911,-.1636;4.7502,-.9944,-.6147;5.4005,-.2575,.4295;5.4414,-1.2877,-1.7704;4.7525,.0572,1.6571;6.747,.1723,.2385;6.7798,-.8662,-1.9536;4.9386,-1.849,-2.5614;5.4022,.7699,2.6349;3.7258,-.2774,1.8172;7.3909,.9084,1.271;7.4168,-.1487,-.9739;7.2986,-1.1128,-2.8823;6.7357,1.2036,2.4405;4.8882,1.0018,3.5701;8.4225,1.2349,1.1166;8.4487,.1843,-1.1102;7.2416,1.7697,3.2255;-1.2313,2.9757,-1.8788;-2.0115,2.3353,.1409;-2.3566,3.6878,-1.627;-.5707,2.9664,-2.7401;-2.8683,4.4343,-2.227;-1.0261,2.1472,-.791;-2.8199,3.2928,-.3917;-2.2192,1.6255,1.5049;-2.952,2.1869,2.2862;-1.3256,.924,1.9106;-4.0352,3.7652,.2386;-3.8081,4.246,1.1992;-4.5206,4.4881,-.4279;-4.7105,2.9165,.4194;-5.4327,-2.0693,-.0895;-3.9701,-.2387,.617;-6.3193,-2.3565,1.1018;-7.0141,-3.184,.8585;-5.7341,-2.6602,1.9825;-6.927,-1.4822,1.3789;-6.1885,-1.5366,-1.2868;-5.51,-1.2559,-2.1064;-6.8745,-2.3162,-1.672;-6.7971,-.6575,-1.0269;-4.4974,-3.2087,-.4301;-3.8997,-3.5191,.4402;-5.0842,-4.0867,-.7635;-3.8078,-2.941,-1.2451;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2170453 0.0485558 0.0439984</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6525 3.2501 -4.0781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4704</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-195.8093 -184.6457 -209.7668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3224 7.1708 -6.3005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9313 12.0949 -13.0262 -8.3224 7.1708 -6.3005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-125.3042 43.6439 8.7610 -153.8202 75.0073 -35.2751 -40.0868 17.8300 -21.0867 39.0304</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22702.8134 -4478.3275 -1888.7712 247.5281 -183.6693 -287.5124 -155.8563 -39.7482 -39.8656 -4544.6956 -4228.4820 -1082.2872 136.6296 29.7631 29.6869</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H29BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.385888"
                                 y3="1.714522"
                                 z3="-0.864332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.449307"
                                 y3="0.850476"
                                 z3="-0.798567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.253675"
                                 y3="-0.534924"
                                 z3="-0.540497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.921449"
                                 y3="-1.012105"
                                 z3="-0.369975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.164262"
                                 y3="-0.103896"
                                 z3="-0.460116">
                              <property dictRef="g:atomicType">
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H20BN2.C4H9I/c1-26-14-15-27(24(26)25)19-12-13-21-18(16-19)8-5-11-23(21)22-10-4-7-17-6-2-3-9-20(17)22;1-4(2,3)5/h2-16H,25H2,1H3;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,40,39;50,54,58,48,49/E:;(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3;/rA:61nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNBHHCHHHCICHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s41;s40;s44;s44;s44;;s48;s48;s50;s50;s50;s48;s54;s54;s54;s48;s58;s58;s58;/rC:1.3859,1.7145,-.8643;2.4493,.8505,-.7986;2.2537,-.5349,-.5405;.9214,-1.0121,-.37;-.1643,-.1039,-.4601;.0668,1.228,-.6926;1.548,2.7806,-1.0361;3.4637,1.23,-.9314;3.3433,-1.461,-.4475;.6957,-2.3938,-.1219;-1.186,-.4687,-.3389;1.7527,-3.264,-.0503;3.0776,-2.7929,-.2131;-.3308,-2.7423,.0134;1.5801,-4.325,.1413;3.9121,-3.4942,-.1402;4.7535,-1.0014,-.6116;5.4081,-.2583,.4255;5.4404,-1.3028,-1.7678;4.7645,.065,1.6532;6.7543,.1689,.2271;6.7785,-.8836,-1.9583;4.9344,-1.8686,-2.5535;5.4182,.7833,2.6242;3.738,-.2675,1.8187;7.4024,.911,1.2528;7.4197,-.1605,-.9855;7.294,-1.1366,-2.8872;6.7514,1.2144,2.4225;4.9076,1.0217,3.5596;8.4338,1.2355,1.0928;8.4514,.1707,-1.1274;7.2606,1.785,3.2022;-1.2272,2.9682,-1.8791;-2.0023,2.3419,.1488;-2.3498,3.6847,-1.6278;-.5702,2.952,-2.743;-2.8611,4.4286,-2.2313;-1.0198,2.1453,-.7874;-2.8106,3.2995,-.3888;-2.2042,1.6464,1.5155;-2.9542,2.1935,2.29;-1.323,.9303,1.9218;-4.0212,3.7807,.2426;-3.7891,4.2664,1.1997;-4.5058,4.5019,-.4263;-4.7005,2.9367,.431;-5.4456,-2.0615,-.0921;-3.9831,-.2411,.6082;-6.3478,-2.3341,1.0918;-7.0436,-3.1595,.8453;-5.7746,-2.6345,1.9813;-6.9538,-1.4544,1.3547;-6.1886,-1.5388,-1.3026;-5.5017,-1.2717,-2.1196;-6.8748,-2.3203,-1.6829;-6.7949,-.6538,-1.0584;-4.5177,-3.2133,-.4136;-3.931,-3.5211,.4648;-5.1114,-4.0878,-.7434;-3.8189,-2.9603,-1.2252;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2171370 0.0484278 0.0438661</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= 5 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 53.</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= 616 616 616 616 616 MxSgAt= 61 MxSgA2= 61.</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</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= 5 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 53.</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= 616 616 616 616 616 MxSgAt= 61 MxSgA2= 61.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7961</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    61.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     62 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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">18676 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    3145728000 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   72 NMatS0=     72 NMatT0=    0 NMatD0=   72 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  0 Test12= 1.17D-13 1.00D-09 XBig12= 1.64D-01 8.81D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  1 Test12= 1.17D-13 1.00D-09 XBig12= 2.57D-02 2.36D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  2 Test12= 1.17D-13 1.00D-09 XBig12= 6.46D-04 3.30D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  3 Test12= 1.17D-13 1.00D-09 XBig12= 8.57D-06 3.11D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  4 Test12= 1.17D-13 1.00D-09 XBig12= 1.08D-07 4.07D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  5 Test12= 1.17D-13 1.00D-09 XBig12= 2.18D-09 4.06D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  6 Test12= 1.17D-13 1.00D-09 XBig12= 2.21D-11 3.20D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">104 vectors produced by pass  7 Test12= 1.17D-13 1.00D-09 XBig12= 1.90D-13 2.30D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">32 vectors produced by pass  8 Test12= 1.17D-13 1.00D-09 XBig12= 3.29D-15 2.73D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass  9 Test12= 1.17D-13 1.00D-09 XBig12= 1.59D-15 2.04D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 10 Test12= 1.17D-13 1.00D-09 XBig12= 2.29D-15 2.22D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 11 Test12= 1.17D-13 1.00D-09 XBig12= 3.99D-15 4.34D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 12 Test12= 1.17D-13 1.00D-09 XBig12= 2.08D-15 2.64D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 13 Test12= 1.17D-13 1.00D-09 XBig12= 4.02D-16 1.80D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 14 Test12= 1.17D-13 1.00D-09 XBig12= 3.25D-16 1.52D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 15 Test12= 1.17D-13 1.00D-09 XBig12= 2.79D-16 1.44D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 16 Test12= 1.17D-13 1.00D-09 XBig12= 3.24D-16 1.69D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 17 Test12= 1.17D-13 1.00D-09 XBig12= 2.90D-16 1.56D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 18 Test12= 1.17D-13 1.00D-09 XBig12= 3.90D-16 1.98D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 19 Test12= 1.17D-13 1.00D-09 XBig12= 3.51D-16 1.65D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 20 Test12= 1.17D-13 1.00D-09 XBig12= 3.64D-16 1.94D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 21 Test12= 1.17D-13 1.00D-09 XBig12= 3.73D-16 1.98D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 22 Test12= 1.17D-13 1.00D-09 XBig12= 3.82D-16 1.67D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 23 Test12= 1.17D-13 1.00D-09 XBig12= 3.73D-16 2.20D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 24 Test12= 1.17D-13 1.00D-09 XBig12= 3.58D-16 1.41D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 25 Test12= 1.17D-13 1.00D-09 XBig12= 3.40D-16 1.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 26 Test12= 1.17D-13 1.00D-09 XBig12= 3.68D-16 1.31D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 27 Test12= 1.17D-13 1.00D-09 XBig12= 3.53D-16 1.39D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 28 Test12= 1.17D-13 1.00D-09 XBig12= 3.72D-16 2.14D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 29 Test12= 1.17D-13 1.00D-09 XBig12= 3.63D-16 1.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 30 Test12= 1.17D-13 1.00D-09 XBig12= 3.33D-16 1.93D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 31 Test12= 1.17D-13 1.00D-09 XBig12= 3.98D-16 2.24D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 32 Test12= 1.17D-13 1.00D-09 XBig12= 3.33D-16 1.20D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 33 Test12= 1.17D-13 1.00D-09 XBig12= 3.89D-16 1.64D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 34 Test12= 1.17D-13 1.00D-09 XBig12= 3.31D-16 1.23D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 35 Test12= 1.17D-13 1.00D-09 XBig12= 3.33D-16 1.20D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 36 Test12= 1.17D-13 1.00D-09 XBig12= 3.34D-16 1.73D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 37 Test12= 1.17D-13 1.00D-09 XBig12= 3.58D-16 1.33D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 38 Test12= 1.17D-13 1.00D-09 XBig12= 3.26D-16 1.38D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 39 Test12= 1.17D-13 1.00D-09 XBig12= 3.67D-16 1.52D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 40 Test12= 1.17D-13 1.00D-09 XBig12= 3.87D-16 1.51D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 41 Test12= 1.17D-13 1.00D-09 XBig12= 3.57D-16 1.37D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 42 Test12= 1.17D-13 1.00D-09 XBig12= 3.51D-16 1.22D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 43 Test12= 1.17D-13 1.00D-09 XBig12= 3.54D-16 1.12D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.66D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1453 with   186 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </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">482.666 55.629 473.100 -15.792 23.969 370.599</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="61">C C C C C C H H C C H C C H H H C C C C C C H C H C C H C H H H H C C C H H N N B H H C H H H C I C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="61">13 13 13 13 13 13 1 1 13 13 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 1 1 14 14 11 1 1 13 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.00283 -0.00076 0.00097 -0.00112 0.00321 -0.00531 -0.00011 0.00009 -0.00069 0.00098 -0.00013 -0.00053 0.00071 -0.00005 0.00003 -0.00005 0.00013 -0.00010 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00046 -0.02183 -0.00298 -0.00036 -0.00021 0.03140 0.03206 0.05352 -0.00589 -0.00545 -0.00430 0.00146 0.00005 0.00128 0.22641 0.00033 -0.01661 0.00918 0.00157 0.00158 -0.01669 0.00156 0.00911 0.00157 -0.01730 0.00149 0.00871 0.00147</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">3.18356 -0.85570 1.08908 -1.26302 3.60692 -5.96808 -0.47502 0.40036 -0.77394 1.10660 -0.58205 -0.59553 0.80216 -0.20751 0.14248 -0.23040 0.14520 -0.10939 -0.14616 0.00155 0.00318 -0.00462 0.00778 -0.00303 -0.00149 -0.00764 -0.01157 -0.00505 0.00330 0.00047 0.00053 0.00359 -0.00122 -0.51328 -24.54392 -3.35020 -1.61625 -0.95601 10.14517 10.35808 76.76127 -26.32262 -24.37904 -4.83944 6.52995 0.22917 5.73454 254.52941 0.30129 -18.67698 41.02165 7.02323 7.06678 -18.76804 6.98736 40.73655 7.01362 -19.44749 6.67926 38.92404 6.57579</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">1.13597 -0.30533 0.38861 -0.45068 1.28704 -2.12956 -0.16950 0.14286 -0.27616 0.39486 -0.20769 -0.21250 0.28623 -0.07404 0.05084 -0.08221 0.05181 -0.03903 -0.05216 0.00055 0.00113 -0.00165 0.00278 -0.00108 -0.00053 -0.00273 -0.00413 -0.00180 0.00118 0.00017 0.00019 0.00128 -0.00043 -0.18315 -8.75788 -1.19543 -0.57672 -0.34113 3.62005 3.69602 27.39033 -9.39257 -8.69905 -1.72683 2.33005 0.08177 2.04623 90.82242 0.10751 -6.66441 14.63755 2.50606 2.52160 -6.69690 2.49326 14.53581 2.50263 -6.93935 2.38333 13.88906 2.34641</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">1.06192 -0.28543 0.36328 -0.42130 1.20314 -1.99074 -0.15845 0.13355 -0.25816 0.36912 -0.19415 -0.19865 0.26757 -0.06922 0.04753 -0.07685 0.04843 -0.03649 -0.04876 0.00052 0.00106 -0.00154 0.00260 -0.00101 -0.00050 -0.00255 -0.00386 -0.00168 0.00110 0.00016 0.00018 0.00120 -0.00041 -0.17121 -8.18697 -1.11751 -0.53912 -0.31889 3.38406 3.45508 25.60480 -8.78028 -8.13197 -1.61426 2.17816 0.07644 1.91284 84.90187 0.10050 -6.22997 13.68335 2.34270 2.35722 -6.26034 2.33073 13.58825 2.33949 -6.48698 2.22796 12.98366 2.19345</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="61">0.001402 0.003089 -0.001317 0.002102 -0.005312 0.004771 0.001753 0.000640 0.001797 -0.001118 0.000015 0.001575 -0.001483 0.000781 0.000377 0.000278 0.000360 0.000405 0.000232 0.000453 0.000247 0.000172 0.000227 0.000354 0.000592 0.000230 0.000221 0.000149 0.000239 0.000338 0.000172 0.000154 0.000195 -0.000961 -0.006405 -0.002449 0.000022 -0.000986 -0.018080 -0.014258 0.016588 0.001606 0.007034 0.001357 -0.000128 0.001211 0.003286 0.018906 -0.005275 0.001951 0.001661 -0.004478 0.002805 -0.000385 -0.004929 0.000542 0.001618 -0.001790 0.001935 -0.002010 0.002632</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="61">-0.004305 0.001367 -0.002144 0.001390 -0.003589 0.002276 -0.000822 -0.000215 0.001205 -0.001161 0.001438 0.001065 -0.001801 0.000241 0.000014 -0.000071 -0.000093 -0.000231 -0.000124 -0.000199 -0.000104 -0.000069 -0.000103 -0.000190 -0.000256 -0.000119 -0.000131 -0.000078 -0.000113 -0.000201 -0.000084 -0.000077 -0.000106 0.002413 -0.023336 0.002100 -0.002004 0.000672 0.049399 0.058882 0.055787 -0.002158 0.003973 0.000546 0.001629 0.000686 -0.000944 0.196891 -0.021341 -0.005509 -0.001361 -0.002732 -0.004293 -0.006622 -0.002364 -0.002841 0.000623 0.007156 0.003342 0.005844 -0.001161</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="61">0.002903 -0.004456 0.003462 -0.003493 0.008900 -0.007047 -0.000932 -0.000424 -0.003002 0.002279 -0.001453 -0.002641 0.003285 -0.001022 -0.000392 -0.000207 -0.000267 -0.000174 -0.000108 -0.000255 -0.000144 -0.000103 -0.000124 -0.000165 -0.000336 -0.000110 -0.000090 -0.000071 -0.000126 -0.000136 -0.000087 -0.000077 -0.000090 -0.001452 0.029740 0.000349 0.001982 0.000314 -0.031318 -0.044624 -0.072375 0.000552 -0.011007 -0.001903 -0.001501 -0.001897 -0.002342 -0.215797 0.026616 0.003558 -0.000301 0.007211 0.001488 0.007007 0.007293 0.002299 -0.002241 -0.005366 -0.005277 -0.003834 -0.001471</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="61">0.000133 -0.000589 -0.000390 -0.001037 -0.001209 -0.002429 0.000803 -0.000238 -0.000387 -0.000684 -0.000853 -0.000560 -0.000379 -0.000551 -0.000439 -0.000483 -0.000185 -0.000128 -0.000039 -0.000136 -0.000057 -0.000079 -0.000123 -0.000030 -0.000239 -0.000006 -0.000015 -0.000048 -0.000012 -0.000028 0.000000 -0.000020 0.000015 0.013867 -0.003564 0.006013 0.000722 -0.001094 0.119190 0.129594 0.137082 0.000664 -0.005906 -0.003071 -0.002963 -0.002422 -0.002230 0.385709 -0.049313 0.003647 0.004558 0.001866 -0.001007 -0.003331 0.000415 0.000916 -0.004412 -0.009462 -0.005841 -0.002234 -0.003894</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="61">-0.003543 -0.000869 0.000460 -0.000671 -0.002724 -0.003168 -0.001019 -0.000249 -0.000282 -0.000165 -0.001697 -0.000231 0.000263 -0.000076 -0.000021 0.000003 -0.000067 -0.000031 -0.000092 0.000107 -0.000006 -0.000068 -0.000150 0.000133 0.000193 0.000020 -0.000055 -0.000080 0.000079 0.000214 0.000014 -0.000033 0.000083 0.009197 0.020734 0.003953 -0.002617 0.001104 0.078767 0.082603 0.059128 -0.011105 0.013517 -0.000521 -0.001111 0.000532 0.000371 0.148897 -0.019518 -0.010003 -0.004227 -0.002710 -0.006547 0.009457 0.001968 0.006045 0.004822 -0.003071 0.001934 -0.000639 -0.004685</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="61">0.000118 -0.000824 0.001688 -0.000161 -0.002553 -0.002049 -0.000347 0.000004 -0.000594 0.001354 0.002199 -0.000476 0.000892 0.000272 0.000051 0.000053 -0.000041 -0.000024 0.000045 -0.000025 -0.000013 -0.000003 0.000036 -0.000002 -0.000047 0.000006 0.000041 0.000017 -0.000013 -0.000013 0.000000 0.000005 0.000004 0.009919 0.017192 0.003937 -0.000120 -0.002087 0.107051 0.104229 0.067481 0.014105 -0.004394 -0.000751 0.000806 -0.000460 -0.000994 0.187233 -0.021935 -0.004976 -0.001910 -0.003613 0.002412 -0.004153 -0.004029 -0.000203 -0.004044 0.004326 -0.001728 0.003552 0.004320</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0478 0.9981 -0.0398 0.7755 0.0622 0.6283 -0.6296 8.0E-4 0.7769</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0015 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.579 -0.196 0.775</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.07 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 -0.065 0.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1208 0.1455 0.982 0.2405 0.9554 -0.1711 0.9631 -0.2568 -0.0804</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 0.0014 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.629 0.183 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 0.065 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.21 0.061 0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3255 0.9065 -0.2689 0.9433 -0.3308 0.0268 0.0647 0.2624 0.9628</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0012 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.374 -0.157 0.53</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.056 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.052 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1275 0.0587 0.9901 0.5558 0.8225 -0.1203 0.8215 -0.5657 -0.0722</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 7.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.482 0.096 0.386</vector3>
                     <vector3 dictRef="g:coupling.g">-0.172 0.034 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 0.032 0.129</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8362 0.4994 0.2267 -0.5241 0.8494 0.0621 -0.1615 -0.1708 0.972</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.003 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.909 -0.407 1.315</vector3>
                     <vector3 dictRef="g:coupling.g">-0.324 -0.145 0.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.136 0.439</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.267 0.2383 0.9338 0.38 0.8644 -0.3292 0.8856 -0.4427 -0.1402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0085 0.002 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.137 0.267 0.87</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 0.095 0.311</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.379 0.089 0.29</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2377 0.278 0.9307 -0.3346 0.923 -0.1902 0.9119 0.2662 -0.3124</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.691 -0.556 1.247</vector3>
                     <vector3 dictRef="g:coupling.g">-0.247 -0.198 0.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.231 -0.185 0.416</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2516 0.2053 0.9458 0.1803 0.9502 -0.2542 0.9509 -0.2345 -0.2021</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.14 0.401</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.05 0.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.047 0.134</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.068 0.1422 0.9875 0.4391 0.8845 -0.1576 0.8959 -0.4444 0.0023</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 0.0011 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.417 0.15 0.267</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 0.054 0.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 0.05 0.089</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5578 0.7977 -0.2294 0.8241 -0.4994 0.2674 -0.0987 0.3381 0.9359</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -8.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.272 -0.102 0.374</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.036 0.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.034 0.125</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3752 -0.3472 0.8594 0.8165 0.5628 -0.1291 -0.4388 0.7501 0.4947</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -3.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.645 -0.162 1.807</vector3>
                     <vector3 dictRef="g:coupling.g">-0.587 -0.058 0.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.549 -0.054 0.603</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0707 0.1346 0.9884 0.5419 0.8267 -0.1513 0.8375 -0.5463 0.0145</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.365 0.105 0.26</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 0.038 0.093</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 0.035 0.087</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5077 0.8462 -0.162 0.8606 -0.5068 0.0498 0.04 0.1647 0.9855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0012 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.295 -0.167 0.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.06 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.056 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0221 -0.2103 0.9774 0.5474 0.8155 0.1878 0.8366 -0.5392 -0.0971</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -1.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.576 -0.035 0.611</vector3>
                     <vector3 dictRef="g:coupling.g">-0.205 -0.013 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.192 -0.012 0.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1012 -0.2259 0.9689 0.549 0.7995 0.2437 0.8297 -0.5566 -0.0431</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.214 -0.145 0.359</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.052 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.048 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5572 0.8038 -0.2083 0.1468 0.1515 0.9775 0.8173 -0.5752 -0.0335</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 -0.106 0.33</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.038 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.035 0.11</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.195 0.3602 0.9123 0.2738 0.8731 -0.4033 0.9418 -0.3285 -0.0716</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.04 -0.018 0.058</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.006 0.021</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.006 0.019</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1918 0.9321 0.3074 -0.0184 -0.3097 0.9506 0.9813 -0.1879 -0.0423</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.036 -0.022 0.058</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.008 0.021</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.007 0.019</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0955 -0.6988 0.7089 0.2661 0.7041 0.6583 0.9592 -0.1258 -0.2532</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.022 -0.013 0.035</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.005 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.004 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1253 0.1109 0.9859 0.2082 0.9745 -0.0832 0.97 -0.1949 0.1452</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.036 -0.03 0.067</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.011 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.01 0.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0645 0.3439 0.9368 0.1417 0.9261 -0.3497 0.9878 -0.1553 -0.011</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.02 -0.014 0.034</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.005 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.005 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3071 0.4442 0.8416 0.1335 0.8555 -0.5002 0.9423 -0.266 -0.2035</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.017 -0.011 0.028</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.004 0.01</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.004 0.009</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3883 0.1939 0.9009 0.1962 0.9378 -0.2864 0.9004 -0.288 -0.3261</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.075 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.027 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.025 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2262 -0.5196 0.8239 -0.0787 0.8528 0.5162 0.9709 -0.0519 0.2338</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.027 -0.025 0.052</vector3>
                     <vector3 dictRef="g:coupling.g">-0.01 -0.009 0.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.009 -0.008 0.017</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1984 -0.0114 0.98 0.2418 0.9685 0.0602 0.9498 -0.2489 0.1894</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.17 0.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.061 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.057 0.123</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0421 0.8682 -0.4945 -0.0433 0.4961 0.8672 0.9982 -0.0151 0.0585</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.005 0.011</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.005 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0467 0.8341 -0.5497 0.1779 0.5484 0.8171 0.9829 -0.0596 -0.174</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.01 0.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.004 0.011</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.003 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2921 -0.0832 0.9528 0.2072 0.9781 0.0219 0.9337 -0.191 -0.3029</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.052 -0.047 0.098</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 -0.017 0.035</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 -0.016 0.033</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1818 0.3121 0.9325 0.1003 0.9492 -0.2982 0.9782 -0.0393 0.2039</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.02 -0.015 0.034</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.005 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.005 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3509 0.1231 0.9283 0.0908 0.9911 -0.0971 0.932 -0.0502 0.359</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.117 -0.108 0.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.039 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.036 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0535 -0.0789 0.9954 -0.0056 0.9969 0.0787 0.9986 0.0013 0.0538</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.047 -0.045 0.092</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.016 0.033</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.015 0.031</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0778 -0.5033 0.8606 0.144 0.8598 0.4898 0.9865 -0.0859 -0.1394</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.044 -0.042 0.086</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.015 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.014 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2627 0.079 0.9616 -0.0253 0.9957 -0.0887 0.9645 0.0476 0.2596</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.06 -0.057 0.117</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.02 0.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.019 0.039</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7657 -0.6405 -0.0584 -0.2784 -0.4119 0.8677 0.5798 0.6482 0.4937</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0133 -0.0091 0.0224</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.78 -1.223 3.002</vector3>
                     <vector3 dictRef="g:coupling.g">-0.635 -0.436 1.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.594 -0.408 1.001</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4043 0.8383 -0.3659 0.837 -0.5004 -0.2215 0.3688 0.2167 0.9039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0326 -0.0098 0.0423</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.369 -1.31 5.679</vector3>
                     <vector3 dictRef="g:coupling.g">-1.559 -0.467 2.026</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.457 -0.437 1.894</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.851 -0.4841 -0.2035 -0.1094 -0.5424 0.8329 0.5137 0.6866 0.5146</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0027 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.915 -0.367 1.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 -0.131 0.457</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.305 -0.122 0.427</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.544 0.7838 -0.2994 0.6117 0.6148 0.4979 -0.5743 -0.0877 0.8139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0014 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.312 -0.738 2.05</vector3>
                     <vector3 dictRef="g:coupling.g">-0.468 -0.263 0.731</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.438 -0.246 0.684</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5771 0.3779 0.724 0.7378 0.6213 0.2638 -0.3501 0.6864 -0.6374</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.883 -0.807 1.69</vector3>
                     <vector3 dictRef="g:coupling.g">-0.315 -0.288 0.603</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.269 0.564</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6742 0.6888 -0.2666 -0.5171 -0.1825 0.8362 0.5273 0.7016 0.4792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1087 -0.1034 0.2121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.192 -3.988 8.18</vector3>
                     <vector3 dictRef="g:coupling.g">-1.496 -1.423 2.919</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.398 -1.33 2.729</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8001 -0.2791 -0.531 0.2538 -0.6446 0.7211 0.5436 0.7117 0.4449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1143 -0.1087 0.223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.408 -4.193 8.602</vector3>
                     <vector3 dictRef="g:coupling.g">-1.573 -1.496 3.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.47 -1.399 2.869</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7715 -0.5009 -0.3923 0.127 -0.483 0.8664 0.6235 0.7182 0.309</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1025 -0.1013 0.2038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.547 -17.348 34.895</vector3>
                     <vector3 dictRef="g:coupling.g">-6.261 -6.19 12.451</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.853 -5.787 11.64</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3993 -0.6091 0.6852 0.7815 0.6169 0.093 -0.4794 0.4983 0.7224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0185 8.0E-4 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.849 0.432 9.418</vector3>
                     <vector3 dictRef="g:coupling.g">-3.515 0.154 3.36</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.285 0.144 3.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4606 0.0527 0.8861 0.4307 0.8861 0.1712 0.7761 -0.4604 0.4308</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0183 3.0E-4 0.018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.761 0.135 9.626</vector3>
                     <vector3 dictRef="g:coupling.g">-3.483 0.048 3.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.256 0.045 3.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4886 0.5721 0.6587 -0.4456 -0.4854 0.7522 0.7501 -0.6611 0.0178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0011 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.395 -0.149 0.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 -0.053 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.132 -0.05 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7638 0.4525 0.4603 -0.2526 -0.4467 0.8583 -0.594 0.7718 0.2269</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0016 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.362 -0.85 2.212</vector3>
                     <vector3 dictRef="g:coupling.g">-0.486 -0.303 0.789</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.454 -0.284 0.738</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1129 0.0684 0.9913 0.6651 0.7464 0.0242 0.7382 -0.662 0.1297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0015 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.061 -0.794 1.855</vector3>
                     <vector3 dictRef="g:coupling.g">-0.379 -0.283 0.662</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.354 -0.265 0.619</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1542 0.5671 0.8091 0.3905 0.7172 -0.5772 0.9076 -0.405 0.1109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0014 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.584 -0.725 2.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.565 -0.259 0.824</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.528 -0.242 0.77</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0535 -0.3964 0.9165 0.8012 -0.5307 -0.2763 0.596 0.7491 0.2892</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2881 -0.2879 0.576</vector3>
                     <vector3 dictRef="g:coupling.mhz">-38.658 -38.638 77.295</vector3>
                     <vector3 dictRef="g:coupling.g">-13.794 -13.787 27.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.895 -12.888 25.783</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6222 0.7291 0.2853 0.115 -0.4456 0.8878 0.7744 -0.5196 -0.3611</matrix>
                     <vector3 dictRef="g:coupling.au">-0.072 0.0351 0.0369</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.74 3.772 3.968</vector3>
                     <vector3 dictRef="g:coupling.g">-2.762 1.346 1.416</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.582 1.258 1.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3618 0.7006 0.6151 0.676 -0.6515 0.3444 -0.642 -0.2911 0.7093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0067 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.073 -0.894 1.967</vector3>
                     <vector3 dictRef="g:coupling.g">-0.383 -0.319 0.702</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.358 -0.298 0.656</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.668 -0.6662 0.3314 0.177 0.5749 0.7989 0.7228 0.475 -0.502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0026 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.657 -1.393 4.051</vector3>
                     <vector3 dictRef="g:coupling.g">-0.948 -0.497 1.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.886 -0.465 1.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8673 -0.4958 0.0433 0.443 0.8087 0.387 -0.227 -0.3165 0.921</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0034 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.031 -1.835 4.866</vector3>
                     <vector3 dictRef="g:coupling.g">-1.081 -0.655 1.736</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.011 -0.612 1.623</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3539 0.7397 -0.5723 0.5963 0.6499 0.4713 0.7206 -0.1745 -0.6711</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0035 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.029 -1.85 4.88</vector3>
                     <vector3 dictRef="g:coupling.g">-1.081 -0.66 1.741</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.01 -0.617 1.628</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3832 0.9236 0.014 0.7413 -0.2984 -0.6012 0.5511 -0.2408 0.799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0067 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.083 -0.901 1.984</vector3>
                     <vector3 dictRef="g:coupling.g">-0.386 -0.322 0.708</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.361 -0.301 0.662</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8684 -0.4211 -0.2617 0.4803 0.8454 0.2336 0.1228 -0.3285 0.9365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0032 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.054 -1.729 4.783</vector3>
                     <vector3 dictRef="g:coupling.g">-1.09 -0.617 1.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.019 -0.577 1.596</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7142 -0.3588 -0.601 0.2445 0.9324 -0.2661 0.6559 0.0431 0.7536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0025 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.671 -1.356 4.027</vector3>
                     <vector3 dictRef="g:coupling.g">-0.953 -0.484 1.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.891 -0.452 1.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4086 0.2701 0.8718 0.6339 0.7712 0.0581 0.6567 -0.5764 0.4864</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0033 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.07 -1.765 4.835</vector3>
                     <vector3 dictRef="g:coupling.g">-1.095 -0.63 1.725</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.024 -0.589 1.613</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8512 0.4686 0.2364 -0.0722 -0.3417 0.9371 -0.5198 0.8147 0.257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0067 0.0146</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.054 -0.9 1.954</vector3>
                     <vector3 dictRef="g:coupling.g">-0.376 -0.321 0.697</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.351 -0.3 0.652</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2038 0.0547 0.9775 0.7266 0.6776 0.1136 -0.6562 0.7334 -0.1778</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0032 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.082 -1.713 4.795</vector3>
                     <vector3 dictRef="g:coupling.g">-1.1 -0.611 1.711</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.028 -0.571 1.6</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0347 -0.3175 0.9476 0.9712 0.2127 0.1069 -0.2355 0.9241 0.301</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0026 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.668 -1.371 4.039</vector3>
                     <vector3 dictRef="g:coupling.g">-0.952 -0.489 1.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.89 -0.457 1.347</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.50152415e-01 1.27869814e+00 -1.60446501e+00</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="61">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="61">6 6 6 6 6 6 1 1 6 6 1 6 6 1 1 1 6 6 6 6 6 6 1 6 1 6 6 1 6 1 1 1 1 6 6 6 1 1 7 7 5 1 1 6 1 1 1 6 53 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004285 -0.000000125 -0.000001364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000260 0.000002286 -0.000001629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001841 -0.000001223 0.000002957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001663 -0.000000919 -0.000000092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002810 0.000002230 -0.000001445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002837 -0.000002320 -0.000000381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001222 0.000000117 -0.000000432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000679 0.000000344 0.000000729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004140 -0.000003100 -0.000002305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000962 0.000001337 -0.000000606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002331 -0.000000247 0.000000183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001276 0.000000013 0.000000829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001075 0.000001040 -0.000000589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000323 -0.000000295 0.000001646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000430 -0.000000036 0.000000375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000241 0.000000983 0.000001161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004189 -0.000000254 0.000007931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000315 0.000001425 -0.000003388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006254 0.000002243 -0.000001595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003073 0.000000402 0.000000706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001169 0.000001377 0.000000027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002712 0.000002633 -0.000001495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000510 0.000000728 0.000001283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003086 0.000001531 -0.000000438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000760 -0.000000242 0.000002186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000257 0.000000155 0.000002335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000994 -0.000000922 0.000004011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000034 0.000001479 0.000001581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002095 -0.000000467 0.000001083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000590 0.000000328 0.000000697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000345 0.000001024 0.000000389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000197 0.000000877 0.000001269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000615 0.000000488 0.000000626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001723 -0.000002270 -0.000002669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000839 -0.000000198 -0.000000533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002765 0.000002034 0.000000334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001752 0.000000853 0.000000007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000442 0.000000094 -0.000001225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000025 0.000000673 0.000003471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001616 -0.000001686 -0.000000848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000641379 -0.000687026 0.000320240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000739 -0.000000659 -0.000000871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002930 0.000001756 0.000001742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000781 0.000000537 -0.000001284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000220 -0.000000050 -0.000000258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001070 -0.000001007 -0.000001378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000685 -0.000000362 -0.000000870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051271 -0.002565836 0.000994653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002692836 0.003249492 -0.001316740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000040 -0.000001461 -0.000000383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000908 -0.000001414 -0.000000858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000221 -0.000000585 -0.000001040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000281 -0.000001060 -0.000000916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000444 -0.000001050 -0.000002339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000406 -0.000000799 -0.000000315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000781 -0.000000421 -0.000000797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000167 -0.000001026 -0.000001455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000086 0.000000054 0.000001468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000324 -0.000000265 -0.000002212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001012 -0.000001507 -0.000001821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000229 0.000000292 0.000000650</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.003249492</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000420196</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7952</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7953</scalar>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-1515.31686843521</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.31689342962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024994419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.31689476089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001331267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.31689477761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.31689477815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.31689477844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.31689477847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1515.31689478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7952</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.317038669938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.924945933443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.853619258879e+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">NGot=  3145728000 LenX=  3144898080 LenY=  3144490398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7952</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="61">C C C C C C H H C C H C C H H H C C C C C C H C H C C H C H H H H C C C H H N N B H H C H H H C I C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="61">13 13 13 13 13 13 1 1 13 13 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 1 1 14 14 11 1 1 13 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.00323 -0.00088 0.00111 -0.00128 0.00355 -0.00594 -0.00012 0.00010 -0.00079 0.00110 -0.00015 -0.00061 0.00082 -0.00005 0.00004 -0.00006 0.00015 -0.00011 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00057 -0.02312 -0.00335 -0.00040 -0.00023 0.03442 0.03537 0.05177 -0.00617 -0.00573 -0.00474 0.00162 0.00006 0.00143 0.20849 0.00032 -0.01513 0.00839 0.00142 0.00143 -0.01521 0.00141 0.00833 0.00142 -0.01576 0.00135 0.00796 0.00133</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">3.62791 -0.98369 1.24731 -1.43983 3.99057 -6.68143 -0.53686 0.45414 -0.88512 1.23264 -0.66960 -0.68472 0.91729 -0.23940 0.16404 -0.26423 0.16764 -0.12635 -0.16819 0.00268 0.00455 -0.00429 0.00918 -0.00430 -0.00197 -0.00962 -0.01427 -0.00601 0.00460 0.00077 0.00085 0.00441 -0.00161 -0.63708 -25.99196 -3.76375 -1.78751 -1.03460 11.12051 11.42705 74.26271 -27.59520 -25.62247 -5.33241 7.23520 0.24764 6.40791 234.38020 0.29110 -17.01078 37.49626 6.36035 6.39626 -17.09890 6.32039 37.22573 6.35543 -17.72244 6.05121 35.59728 5.95518</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">1.29453 -0.35101 0.44507 -0.51377 1.42393 -2.38410 -0.19156 0.16205 -0.31583 0.43984 -0.23893 -0.24432 0.32731 -0.08542 0.05853 -0.09429 0.05982 -0.04508 -0.06002 0.00096 0.00162 -0.00153 0.00328 -0.00154 -0.00070 -0.00343 -0.00509 -0.00215 0.00164 0.00027 0.00030 0.00157 -0.00057 -0.22733 -9.27458 -1.34300 -0.63783 -0.36917 3.96808 4.07746 26.49878 -9.84665 -9.14273 -1.90273 2.58170 0.08836 2.28650 83.63268 0.10387 -6.06987 13.37960 2.26953 2.28234 -6.10131 2.25527 13.28307 2.26778 -6.32381 2.15922 12.70199 2.12496</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">1.21014 -0.32812 0.41606 -0.48028 1.33111 -2.22869 -0.17908 0.15149 -0.29525 0.41116 -0.22336 -0.22840 0.30597 -0.07985 0.05472 -0.08814 0.05592 -0.04214 -0.05610 0.00089 0.00152 -0.00143 0.00306 -0.00144 -0.00066 -0.00321 -0.00476 -0.00201 0.00154 0.00026 0.00028 0.00147 -0.00054 -0.21251 -8.66999 -1.25545 -0.59625 -0.34510 3.70940 3.81165 24.77137 -9.20477 -8.54674 -1.77870 2.41340 0.08260 2.13745 78.18082 0.09710 -5.67418 12.50741 2.12158 2.13356 -5.70358 2.10826 12.41717 2.11994 -5.91157 2.01847 11.87397 1.98643</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="61">0.001406 0.003419 -0.001588 0.002243 -0.006184 0.005238 0.001890 0.000662 0.001985 -0.001436 -0.000147 0.001708 -0.001756 0.000667 0.000362 0.000273 0.000364 0.000422 0.000233 0.000468 0.000253 0.000171 0.000228 0.000370 0.000611 0.000240 0.000231 0.000151 0.000247 0.000351 0.000178 0.000158 0.000203 -0.000990 -0.006320 -0.002564 -0.000014 -0.001053 -0.017367 -0.014441 0.016056 0.002196 0.006673 0.001565 -0.000095 0.001383 0.003652 0.019542 -0.005380 0.002056 0.001662 -0.004020 0.002699 -0.000521 -0.004528 0.000417 0.001380 -0.001779 0.001638 -0.001868 0.002412</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="61">-0.004819 0.001593 -0.002373 0.001633 -0.004099 0.002612 -0.000892 -0.000213 0.001397 -0.001236 0.001690 0.001236 -0.002020 0.000344 0.000032 -0.000064 -0.000083 -0.000246 -0.000127 -0.000202 -0.000103 -0.000065 -0.000100 -0.000200 -0.000262 -0.000127 -0.000140 -0.000078 -0.000115 -0.000210 -0.000088 -0.000079 -0.000110 0.003023 -0.021424 0.002256 -0.002194 0.000666 0.055710 0.066141 0.058306 -0.002695 0.004642 0.000427 0.001634 0.000670 -0.001219 0.179275 -0.020989 -0.005168 -0.001310 -0.002557 -0.003864 -0.006136 -0.002223 -0.002600 0.000548 0.006854 0.003160 0.005481 -0.000876</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="61">0.003413 -0.005012 0.003961 -0.003876 0.010283 -0.007850 -0.000998 -0.000449 -0.003383 0.002673 -0.001543 -0.002944 0.003776 -0.001011 -0.000395 -0.000209 -0.000281 -0.000176 -0.000106 -0.000266 -0.000150 -0.000106 -0.000127 -0.000170 -0.000350 -0.000113 -0.000091 -0.000072 -0.000132 -0.000141 -0.000090 -0.000079 -0.000093 -0.002032 0.027744 0.000308 0.002207 0.000387 -0.038343 -0.051700 -0.074362 0.000499 -0.011315 -0.001992 -0.001539 -0.002053 -0.002433 -0.198817 0.026369 0.003112 -0.000352 0.006576 0.001165 0.006657 0.006751 0.002183 -0.001928 -0.005075 -0.004798 -0.003612 -0.001536</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="61">0.000077 -0.000689 -0.000411 -0.001157 -0.001290 -0.002843 0.000837 -0.000287 -0.000433 -0.000707 -0.001028 -0.000595 -0.000404 -0.000535 -0.000448 -0.000530 -0.000208 -0.000145 -0.000040 -0.000156 -0.000068 -0.000091 -0.000135 -0.000037 -0.000267 -0.000009 -0.000017 -0.000055 -0.000019 -0.000037 -0.000003 -0.000025 0.000012 0.015333 0.001115 0.006465 0.000730 -0.001218 0.134045 0.144666 0.141948 0.000738 -0.006293 -0.003376 -0.003239 -0.002680 -0.002371 0.354833 -0.048836 0.003318 0.004183 0.001776 -0.000991 -0.002919 0.000509 0.000929 -0.003903 -0.008641 -0.005255 -0.001980 -0.003618</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="61">-0.003931 -0.000972 0.000613 -0.000722 -0.003070 -0.003450 -0.001118 -0.000262 -0.000325 -0.000094 -0.001711 -0.000272 0.000326 -0.000072 -0.000020 0.000011 -0.000068 -0.000035 -0.000094 0.000113 -0.000006 -0.000069 -0.000155 0.000138 0.000204 0.000019 -0.000059 -0.000083 0.000083 0.000224 0.000014 -0.000035 0.000086 0.009790 0.023724 0.004144 -0.002851 0.001213 0.086573 0.090639 0.061628 -0.011866 0.014078 -0.000649 -0.001233 0.000573 0.000270 0.136433 -0.019357 -0.009275 -0.003894 -0.002628 -0.005955 0.008657 0.001701 0.005529 0.004482 -0.002669 0.001876 -0.000513 -0.004171</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="61">0.000217 -0.000994 0.001967 -0.000238 -0.002875 -0.002411 -0.000374 0.000005 -0.000716 0.001566 0.002295 -0.000577 0.001052 0.000272 0.000052 0.000058 -0.000052 -0.000025 0.000052 -0.000031 -0.000016 -0.000005 0.000038 -0.000001 -0.000054 0.000009 0.000049 0.000018 -0.000018 -0.000016 0.000000 0.000006 0.000003 0.010652 0.020988 0.004069 -0.000078 -0.002261 0.116427 0.114206 0.070619 0.014367 -0.004826 -0.000725 0.000896 -0.000473 -0.001030 0.170618 -0.021739 -0.004427 -0.001665 -0.003193 0.002284 -0.003725 -0.003565 -0.000142 -0.003775 0.003821 -0.001716 0.003168 0.003975</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0412 0.9981 -0.0458 0.7888 0.0606 0.6116 -0.6132 0.011 0.7898</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0016 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.648 -0.219 0.868</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.078 0.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.073 0.289</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1216 0.1538 0.9806 0.2615 0.9481 -0.1811 0.9575 -0.2784 -0.075</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.71 0.214 0.496</vector3>
                     <vector3 dictRef="g:coupling.g">-0.253 0.076 0.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 0.071 0.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3465 0.8959 -0.2781 0.9348 -0.3544 0.023 0.0779 0.2679 0.9603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0014 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.422 -0.19 0.612</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.068 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.063 0.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1273 0.068 0.9895 0.5858 0.7999 -0.1303 0.8004 -0.5963 -0.0619</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 8.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.535 0.111 0.424</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 0.039 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 0.037 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8493 0.4793 0.2215 -0.5036 0.8613 0.0671 -0.1586 -0.1685 0.9729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0036 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.035 -0.479 1.514</vector3>
                     <vector3 dictRef="g:coupling.g">-0.369 -0.171 0.54</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.345 -0.16 0.505</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2663 0.2483 0.9314 0.4069 0.847 -0.3421 0.8738 -0.4701 -0.1245</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 0.0022 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.272 0.298 0.974</vector3>
                     <vector3 dictRef="g:coupling.g">-0.454 0.106 0.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.424 0.099 0.325</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2439 0.2802 0.9285 -0.3294 0.9244 -0.1924 0.9122 0.2589 -0.3177</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.749 -0.594 1.343</vector3>
                     <vector3 dictRef="g:coupling.g">-0.267 -0.212 0.479</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.25 -0.198 0.448</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.263 0.2304 0.9369 0.2054 0.9354 -0.2877 0.9427 -0.2681 -0.1987</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.278 -0.148 0.426</vector3>
                     <vector3 dictRef="g:coupling.g">-0.099 -0.053 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.049 0.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0702 0.15 0.9862 0.4696 0.8673 -0.1653 0.8801 -0.4747 0.0096</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 0.0013 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.472 0.174 0.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 0.062 0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 0.058 0.099</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6112 0.7578 -0.2282 0.7884 -0.5575 0.2601 -0.0699 0.3389 0.9382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.001 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.306 -0.13 0.435</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.046 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.043 0.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3787 -0.3289 0.8651 0.8241 0.5453 -0.1534 -0.4213 0.771 0.4775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -5.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.688 -0.271 1.96</vector3>
                     <vector3 dictRef="g:coupling.g">-0.602 -0.097 0.699</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.563 -0.091 0.654</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0744 0.1432 0.9869 0.5654 0.8092 -0.16 0.8215 -0.5698 0.0208</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.409 0.125 0.284</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 0.045 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 0.042 0.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5311 0.8307 -0.167 0.8462 -0.5302 0.0536 0.0441 0.1698 0.9845</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 -0.199 0.533</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.071 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.066 0.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0203 -0.1967 0.9803 0.6147 0.7708 0.1674 0.7885 -0.6059 -0.1053</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.568 -0.013 0.581</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.004 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.189 -0.004 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1044 -0.2227 0.9693 0.5649 0.7889 0.242 0.8185 -0.5728 -0.0434</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.216 -0.145 0.361</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.052 0.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.049 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.574 0.7926 -0.2058 0.145 0.149 0.9781 0.8059 -0.5913 -0.0294</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -2.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.247 -0.106 0.353</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.038 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.035 0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2057 0.3801 0.9018 0.3004 0.8525 -0.4279 0.9314 -0.3589 -0.0611</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.043 -0.018 0.06</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.006 0.021</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.006 0.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2061 0.936 0.2855 -0.0139 -0.2889 0.9573 0.9784 -0.2013 -0.0466</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.038 -0.023 0.061</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.008 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.008 0.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.091 0.7147 -0.6935 0.2773 0.687 0.6717 0.9565 -0.1312 -0.2607</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.023 -0.012 0.035</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.004 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.008 -0.004 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1165 0.1489 0.982 0.2331 0.9652 -0.1187 0.9655 -0.2151 0.1471</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.038 -0.032 0.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.011 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.011 0.023</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0761 0.3742 0.9242 0.1631 0.9098 -0.3817 0.9837 -0.1798 -0.0082</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.015 0.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.005 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.005 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3243 0.4732 0.8191 0.1527 0.8284 -0.539 0.9336 -0.2998 -0.1964</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.018 -0.011 0.029</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.004 0.01</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.004 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.406 0.2398 0.8818 0.1935 0.9205 -0.3395 0.8931 -0.3085 -0.3273</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.076 0.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.027 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.025 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2129 -0.6649 0.716 -0.111 0.7445 0.6583 0.9707 -0.0607 0.2323</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.01 -0.009 0.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.009 -0.009 0.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2012 -0.0085 0.9795 0.2584 0.9641 0.0614 0.9449 -0.2655 0.1918</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.209 -0.18 0.388</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.064 0.139</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.06 0.13</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0447 0.8863 -0.461 -0.0368 0.4626 0.8858 0.9983 -0.0226 0.0533</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.018 -0.015 0.032</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.005 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.005 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0463 0.836 -0.5468 0.1896 0.5448 0.8169 0.9808 -0.0658 -0.1837</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.023 -0.01 0.033</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.003 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.008 -0.003 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3075 -0.0314 0.951 0.2093 0.9772 -0.0354 0.9283 -0.2099 -0.307</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.048 0.102</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.016 0.034</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1759 0.331 0.9271 0.1231 0.9418 -0.3129 0.9767 -0.0591 0.2064</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.015 0.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.005 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.005 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3508 0.1237 0.9283 0.1023 0.9904 -0.0933 0.9309 -0.0623 0.36</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.113 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.04 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.038 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0525 -0.0985 0.9938 0.0064 0.9951 0.0989 0.9986 -0.0116 0.0516</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 -0.047 0.095</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.017 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.016 0.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.059 -0.5742 0.8166 0.1656 0.8123 0.5592 0.9844 -0.1022 -0.143</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.046 -0.043 0.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.015 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.014 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2618 0.0704 0.9626 -0.0175 0.9968 -0.0776 0.965 0.0372 0.2597</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.062 -0.059 0.121</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.768 -0.6378 -0.0584 -0.2679 -0.4027 0.8753 0.5817 0.6566 0.4801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 -0.0099 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.941 -1.332 3.274</vector3>
                     <vector3 dictRef="g:coupling.g">-0.693 -0.475 1.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.648 -0.444 1.092</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3655 0.8233 -0.4343 0.8383 -0.4939 -0.2308 0.4045 0.2797 0.8707</matrix>
                     <vector3 dictRef="g:coupling.au">-0.032 -0.0135 0.0455</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.294 -1.813 6.107</vector3>
                     <vector3 dictRef="g:coupling.g">-1.532 -0.647 2.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.432 -0.605 2.037</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8484 -0.4897 -0.2009 -0.1092 -0.5334 0.8388 0.5179 0.6897 0.506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0028 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.976 -0.378 1.355</vector3>
                     <vector3 dictRef="g:coupling.g">-0.348 -0.135 0.483</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.126 0.452</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5424 0.7829 -0.3047 0.6186 0.6176 0.4857 -0.5684 -0.0749 0.8193</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0015 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.424 -0.813 2.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.508 -0.29 0.798</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.475 -0.271 0.746</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5495 0.4038 0.7314 0.7555 0.6139 0.2287 -0.3567 0.6783 -0.6424</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.946 -0.894 1.84</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.319 0.656</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.298 0.614</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6657 0.6918 -0.2795 -0.5209 -0.1627 0.838 0.5343 0.7035 0.4687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1203 -0.1148 0.2351</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.64 -4.426 9.067</vector3>
                     <vector3 dictRef="g:coupling.g">-1.656 -1.579 3.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.548 -1.476 3.024</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7922 -0.2708 -0.5469 0.2715 -0.6462 0.7132 0.5465 0.7135 0.4384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1265 -0.1207 0.2471</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.877 -4.654 9.531</vector3>
                     <vector3 dictRef="g:coupling.g">-1.74 -1.661 3.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.627 -1.553 3.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7804 -0.5297 -0.3322 0.0739 -0.4494 0.8902 0.6209 0.7193 0.3116</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1065 -0.1049 0.2114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.239 -17.961 36.2</vector3>
                     <vector3 dictRef="g:coupling.g">-6.508 -6.409 12.917</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.084 -5.991 12.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3991 -0.6108 0.6838 0.7636 0.6343 0.1209 -0.5075 0.4739 0.7196</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0193 9.0E-4 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.277 0.497 9.78</vector3>
                     <vector3 dictRef="g:coupling.g">-3.667 0.177 3.49</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.428 0.166 3.262</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4683 0.0551 0.8818 0.453 0.8719 0.1861 0.7586 -0.4866 0.4333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0191 3.0E-4 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.187 0.183 10.004</vector3>
                     <vector3 dictRef="g:coupling.g">-3.635 0.065 3.57</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.398 0.061 3.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5056 0.5944 0.6254 -0.4009 -0.48 0.7803 0.764 -0.6452 -0.0044</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0012 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.43 -0.163 0.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.154 -0.058 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.144 -0.054 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7709 0.4806 0.4179 -0.2044 -0.4348 0.877 -0.6033 0.7615 0.237</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0017 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.485 -0.905 2.39</vector3>
                     <vector3 dictRef="g:coupling.g">-0.53 -0.323 0.853</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.495 -0.302 0.797</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.124 0.0486 0.9911 0.6536 0.7555 0.0447 0.7466 -0.6533 0.1254</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0017 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.146 -0.894 2.04</vector3>
                     <vector3 dictRef="g:coupling.g">-0.409 -0.319 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.382 -0.298 0.681</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1836 0.6176 0.7648 0.3508 0.6856 -0.6378 0.9183 -0.3854 0.0908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0015 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.707 -0.786 2.493</vector3>
                     <vector3 dictRef="g:coupling.g">-0.609 -0.281 0.89</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.569 -0.262 0.832</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0538 -0.3956 0.9169 0.7995 -0.5331 -0.2768 0.5983 0.7479 0.2876</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2644 -0.2643 0.5287</vector3>
                     <vector3 dictRef="g:coupling.mhz">-35.484 -35.465 70.949</vector3>
                     <vector3 dictRef="g:coupling.g">-12.661 -12.655 25.316</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.836 -11.83 23.666</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6232 0.7281 0.2855 0.113 -0.4451 0.8883 0.7739 -0.5213 -0.3597</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0713 0.0348 0.0365</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.665 3.741 3.925</vector3>
                     <vector3 dictRef="g:coupling.g">-2.735 1.335 1.4</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.557 1.248 1.309</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3587 0.7022 0.6151 0.6677 -0.6534 0.3566 -0.6523 -0.2828 0.7033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0061 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.986 -0.824 1.811</vector3>
                     <vector3 dictRef="g:coupling.g">-0.352 -0.294 0.646</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.329 -0.275 0.604</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6606 0.6669 -0.3447 0.1686 0.5792 0.7975 0.7316 0.4687 -0.4951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0024 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.451 -1.272 3.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.874 -0.454 1.328</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.817 -0.424 1.242</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8606 -0.5063 0.0546 0.4491 0.8051 0.3875 -0.2402 -0.309 0.9202</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0031 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.791 -1.656 4.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.996 -0.591 1.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.931 -0.552 1.483</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3497 0.7302 -0.5869 0.5898 0.6583 0.4677 0.7279 -0.1826 -0.6609</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0031 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.788 -1.67 4.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.995 -0.596 1.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.93 -0.557 1.487</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3787 0.9254 0.012 0.749 -0.2988 -0.5913 0.5437 -0.2329 0.8063</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0062 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.99 -0.831 1.821</vector3>
                     <vector3 dictRef="g:coupling.g">-0.353 -0.296 0.65</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.33 -0.277 0.607</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8636 -0.4369 -0.2516 0.4912 0.8415 0.2247 0.1135 -0.3177 0.9414</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0029 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.818 -1.536 4.353</vector3>
                     <vector3 dictRef="g:coupling.g">-1.005 -0.548 1.553</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.94 -0.512 1.452</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7167 -0.3713 -0.5903 0.2504 0.9271 -0.279 0.6509 0.0521 0.7574</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0023 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.464 -1.23 3.695</vector3>
                     <vector3 dictRef="g:coupling.g">-0.879 -0.439 1.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.822 -0.41 1.232</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4162 0.2802 0.865 0.6356 0.7699 0.0564 0.6502 -0.5733 0.4986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.003 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.832 -1.574 4.406</vector3>
                     <vector3 dictRef="g:coupling.g">-1.01 -0.562 1.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.945 -0.525 1.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8533 0.4563 0.2524 -0.0961 -0.3382 0.9362 -0.5125 0.8231 0.2447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0062 0.0134</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.965 -0.829 1.794</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.296 0.64</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.277 0.598</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2139 0.0646 0.9747 0.7325 0.6707 0.1163 -0.6463 0.7389 -0.1908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0029 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.84 -1.535 4.375</vector3>
                     <vector3 dictRef="g:coupling.g">-1.014 -0.548 1.561</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.947 -0.512 1.459</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0438 -0.307 0.9507 0.9732 0.2019 0.1101 -0.2257 0.9301 0.2899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0023 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.461 -1.247 3.708</vector3>
                     <vector3 dictRef="g:coupling.g">-0.878 -0.445 1.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.821 -0.416 1.237</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT39988.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-16T11:30:59.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-14.52593 -14.52360 -10.36608 -10.35517 -10.35459 -10.35360 -10.34907 -10.31894 -10.31872 -10.31806 -10.31743 -10.31697 -10.31688 -10.31471 -10.31369 -10.31283 -10.31025 -10.30902 -10.30834 -10.30820 -10.30781 -10.30757 -10.30754 -10.30687 -10.30614 -10.30507 -10.30392 -10.28221 -10.28213 -10.28010 -6.90664 -6.81068 -4.92698 -4.91490 -4.91463 -1.96060 -1.95731 -1.95706 -1.94677 -1.94676 -1.15635 -1.04929 -0.98686 -0.97222 -0.93412 -0.92045 -0.89559 -0.89317 -0.88870 -0.85891 -0.85566 -0.83734 -0.83185 -0.82059 -0.80386 -0.76874 -0.76757 -0.75040 -0.73469 -0.73021 -0.72262 -0.71065 -0.70661 -0.70392 -0.69240 -0.66894 -0.65618 -0.61835 -0.61374 -0.60782 -0.60243 -0.59666 -0.58979 -0.58642 -0.58075 -0.56926 -0.56147 -0.55171 -0.54457 -0.53820 -0.53672 -0.52826 -0.52768 -0.52085 -0.51622 -0.51563 -0.51330 -0.50876 -0.50493 -0.50116 -0.49821 -0.49125 -0.48625 -0.48485 -0.47168 -0.46213 -0.46107 -0.46024 -0.43923 -0.43760 -0.43629 -0.43208 -0.42440 -0.42167 -0.41923 -0.41201 -0.41186 -0.40750 -0.39838 -0.38676 -0.37289 -0.37140 -0.36641 -0.33417 -0.32628 -0.32363 -0.29792 -0.29467 -0.29366 -0.29203 -0.19600</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="484">0.00910 0.01625 0.02782 0.04307 0.05178 0.08204 0.08924 0.09770 0.13033 0.13359 0.14198 0.14365 0.15196 0.15620 0.15935 0.16171 0.16624 0.16821 0.17736 0.17963 0.18585 0.19425 0.19929 0.20218 0.20374 0.20620 0.20885 0.20949 0.21372 0.21575 0.22021 0.22293 0.22416 0.23074 0.23461 0.24287 0.24501 0.24989 0.25557 0.26211 0.26880 0.27056 0.27645 0.28083 0.28530 0.28821 0.30104 0.31508 0.31519 0.32257 0.32651 0.32734 0.33035 0.33501 0.34261 0.34863 0.35405 0.36140 0.36510 0.36839 0.37143 0.37432 0.38679 0.39321 0.39860 0.40469 0.41092 0.41368 0.42486 0.42692 0.43122 0.43519 0.43920 0.44388 0.44609 0.45428 0.45878 0.46387 0.47010 0.47206 0.47820 0.48169 0.48321 0.48735 0.48960 0.49642 0.50170 0.50934 0.51000 0.51600 0.52707 0.52808 0.52967 0.53612 0.53664 0.54312 0.54794 0.55583 0.55784 0.56001 0.56319 0.56552 0.56718 0.57284 0.57479 0.57959 0.57999 0.58534 0.58852 0.59022 0.59520 0.59844 0.60554 0.61610 0.62057 0.62380 0.63003 0.63437 0.64483 0.65200 0.65575 0.66457 0.66762 0.67641 0.67928 0.68879 0.69171 0.69508 0.69699 0.69944 0.70634 0.71180 0.71714 0.71923 0.72063 0.72563 0.72813 0.72996 0.73110 0.73425 0.73512 0.74038 0.74093 0.74365 0.74615 0.74738 0.74984 0.75435 0.75789 0.76418 0.76536 0.76853 0.77028 0.77097 0.77780 0.77984 0.78684 0.78963 0.79296 0.79421 0.79842 0.79988 0.80308 0.80853 0.81127 0.81620 0.82151 0.82294 0.82725 0.82949 0.83031 0.83523 0.84419 0.84747 0.84834 0.85036 0.85290 0.85780 0.86229 0.86486 0.87229 0.87321 0.87562 0.88140 0.88360 0.89479 0.89658 0.89868 0.91629 0.92152 0.92549 0.92882 0.94602 0.95324 0.96045 0.96345 0.98070 0.98737 1.00148 1.00423 1.00988 1.02358 1.03485 1.04771 1.05653 1.06555 1.07631 1.08743 1.11204 1.11736 1.15522 1.16809 1.17226 1.17244 1.17748 1.18612 1.19066 1.19943 1.20944 1.21835 1.23109 1.23401 1.23534 1.24438 1.25866 1.26630 1.26966 1.27654 1.29044 1.29376 1.29923 1.31042 1.31476 1.31946 1.32066 1.32303 1.33147 1.33848 1.34243 1.35099 1.35502 1.35957 1.36287 1.36351 1.37842 1.39021 1.39393 1.40071 1.41347 1.41735 1.43256 1.43515 1.45456 1.46002 1.46368 1.48596 1.51095 1.53062 1.54265 1.55829 1.56489 1.58707 1.59021 1.60642 1.61716 1.62909 1.63387 1.63479 1.63655 1.65127 1.65754 1.66573 1.67331 1.68005 1.68101 1.68487 1.70531 1.71107 1.72068 1.73108 1.73348 1.75066 1.75437 1.76086 1.76831 1.77876 1.77999 1.78830 1.79000 1.79566 1.80184 1.80672 1.81144 1.81814 1.82491 1.82989 1.83303 1.83744 1.84564 1.85190 1.85226 1.85523 1.85630 1.85838 1.86287 1.86596 1.86785 1.87051 1.87576 1.87906 1.88379 1.89650 1.90076 1.90218 1.91023 1.91114 1.92072 1.92400 1.92493 1.92609 1.92919 1.93384 1.93689 1.93842 1.94663 1.94753 1.95955 1.96978 1.98687 1.99170 2.00007 2.00253 2.00324 2.00615 2.00903 2.01303 2.01897 2.02680 2.02947 2.03336 2.03618 2.03887 2.05331 2.06714 2.07969 2.08810 2.09124 2.10625 2.11004 2.11630 2.12145 2.12965 2.13126 2.16228 2.16956 2.17334 2.18860 2.19234 2.20003 2.20259 2.20909 2.21587 2.21962 2.22320 2.22818 2.23184 2.24244 2.25296 2.25666 2.25749 2.25878 2.26526 2.27941 2.28948 2.29429 2.29604 2.30885 2.32168 2.33057 2.33692 2.34481 2.34779 2.37055 2.37189 2.37979 2.38470 2.39089 2.39295 2.40972 2.41656 2.42826 2.43125 2.44389 2.45280 2.45757 2.46799 2.47645 2.47770 2.48167 2.48980 2.49379 2.50130 2.51248 2.53324 2.53443 2.54097 2.55941 2.57834 2.58426 2.60188 2.63240 2.63307 2.63482 2.64168 2.66177 2.67063 2.67591 2.67849 2.68556 2.69697 2.69981 2.70588 2.71231 2.72517 2.72885 2.73051 2.73198 2.74721 2.75283 2.77267 2.79173 2.79497 2.80247 2.80991 2.82260 2.82658 2.82953 2.83762 2.84698 2.85403 2.86215 2.87261 2.88542 2.89351 2.94400 2.95487 2.96467 2.96764 2.96826 2.98308 2.98504 2.99188 3.00531 3.00959 3.01873 3.02975 3.03116 3.03509 3.03783 3.04386 3.06283 3.08665 3.11276 3.13271 3.15406 3.15526 3.17371 3.19136 3.19947 3.22969 3.25136 3.29681 3.33208 3.42564 3.47789 3.56057 3.60776 3.65346 3.72201 3.75237 19.00232 19.12933 19.74033 56.77989</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="120">-14.52399 -14.52157 -10.36631 -10.35512 -10.35475 -10.35340 -10.34918 -10.31889 -10.31810 -10.31748 -10.31688 -10.31687 -10.31472 -10.31369 -10.31288 -10.31203 -10.31009 -10.30897 -10.30836 -10.30820 -10.30781 -10.30754 -10.30753 -10.30687 -10.30614 -10.30507 -10.30392 -10.28253 -10.28245 -10.28042 -6.90688 -6.80784 -4.92817 -4.91472 -4.91446 -1.96121 -1.95791 -1.95766 -1.94649 -1.94648 -1.15347 -1.04548 -0.98673 -0.97209 -0.93381 -0.92038 -0.89293 -0.88756 -0.88611 -0.85857 -0.85501 -0.83734 -0.83170 -0.82004 -0.80377 -0.76748 -0.76629 -0.74923 -0.73430 -0.73076 -0.72251 -0.71022 -0.70649 -0.70369 -0.68892 -0.66846 -0.65491 -0.61800 -0.60719 -0.60318 -0.60215 -0.59540 -0.58932 -0.58532 -0.57677 -0.56055 -0.55832 -0.55114 -0.54369 -0.53812 -0.53644 -0.52646 -0.52088 -0.51752 -0.51373 -0.51305 -0.51286 -0.50874 -0.50481 -0.49980 -0.49783 -0.49098 -0.48621 -0.48468 -0.47149 -0.46064 -0.45954 -0.45841 -0.43893 -0.43743 -0.43502 -0.43178 -0.42355 -0.42014 -0.41768 -0.40876 -0.40864 -0.40730 -0.39060 -0.38379 -0.37234 -0.36508 -0.35522 -0.32901 -0.32424 -0.31511 -0.29748 -0.29447 -0.29335 -0.29184</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="485">-0.00086 0.01070 0.01639 0.03564 0.04926 0.07904 0.08441 0.09133 0.09811 0.13045 0.13464 0.14354 0.15196 0.15604 0.15830 0.15962 0.16232 0.16784 0.17252 0.17742 0.17974 0.18804 0.19501 0.20011 0.20220 0.20497 0.20622 0.20928 0.21252 0.21404 0.21816 0.22226 0.22358 0.22528 0.23077 0.23606 0.24308 0.24534 0.25088 0.25646 0.26286 0.26918 0.27092 0.28077 0.28369 0.28806 0.29284 0.30171 0.31592 0.31715 0.32550 0.32693 0.33013 0.33394 0.33694 0.34299 0.35009 0.35444 0.36267 0.36563 0.36853 0.37261 0.37438 0.38695 0.39299 0.39864 0.40475 0.41129 0.41397 0.42519 0.42740 0.43120 0.43553 0.43931 0.44394 0.44692 0.45451 0.45899 0.46417 0.47040 0.47273 0.47854 0.48199 0.48328 0.48779 0.49012 0.49691 0.50180 0.50942 0.51088 0.51688 0.52761 0.52957 0.53277 0.53635 0.53773 0.54600 0.55163 0.55637 0.55877 0.56087 0.56340 0.56586 0.56814 0.57344 0.57579 0.58049 0.58305 0.58645 0.58902 0.59105 0.59621 0.60027 0.60601 0.61787 0.62105 0.62557 0.63087 0.63677 0.64515 0.65213 0.65655 0.66514 0.66856 0.67655 0.68002 0.68904 0.69209 0.69542 0.69757 0.70021 0.70821 0.71444 0.71867 0.72032 0.72283 0.72622 0.72918 0.73044 0.73125 0.73538 0.73583 0.74091 0.74254 0.74429 0.74750 0.75066 0.75126 0.75527 0.75819 0.76584 0.76652 0.76999 0.77157 0.77217 0.77846 0.78151 0.78831 0.79020 0.79414 0.79636 0.79978 0.80140 0.80653 0.80918 0.81161 0.81684 0.82212 0.82410 0.82824 0.83056 0.83090 0.83584 0.84442 0.84789 0.84906 0.85053 0.85334 0.85828 0.86302 0.86564 0.87238 0.87342 0.87729 0.88181 0.88465 0.89499 0.89742 0.89873 0.91658 0.92212 0.92556 0.93085 0.94723 0.95765 0.96114 0.96509 0.98154 0.98839 1.00303 1.00561 1.01073 1.02473 1.03724 1.04897 1.05828 1.06625 1.07839 1.09330 1.11374 1.12267 1.15835 1.17022 1.17312 1.17374 1.17968 1.18670 1.19365 1.20013 1.21053 1.22603 1.23302 1.23810 1.23969 1.24813 1.25951 1.26695 1.27098 1.27732 1.29156 1.29452 1.29938 1.31078 1.31497 1.32051 1.32087 1.32362 1.33250 1.33961 1.34257 1.35126 1.35541 1.35964 1.36292 1.36345 1.37937 1.39049 1.39407 1.40080 1.41367 1.41801 1.43304 1.43569 1.45506 1.46160 1.46962 1.48627 1.51728 1.53359 1.55004 1.56241 1.57398 1.58728 1.59116 1.60757 1.61761 1.62956 1.63508 1.63570 1.63777 1.65148 1.65916 1.66711 1.67412 1.68491 1.68550 1.68645 1.70885 1.71186 1.72328 1.73165 1.73525 1.75076 1.75469 1.76091 1.76879 1.78023 1.78849 1.79032 1.79381 1.79589 1.80196 1.80694 1.81153 1.81820 1.82501 1.83014 1.83318 1.83808 1.84606 1.85226 1.85246 1.85635 1.86145 1.86280 1.86403 1.86639 1.86925 1.87150 1.87740 1.87949 1.88417 1.89706 1.90198 1.90350 1.91054 1.91156 1.92126 1.92497 1.92689 1.93056 1.93161 1.93539 1.93784 1.93910 1.94721 1.94979 1.96305 1.97072 1.98800 1.99481 2.00189 2.00357 2.00433 2.00743 2.01150 2.01357 2.02133 2.02705 2.02989 2.03359 2.03620 2.03924 2.05490 2.06742 2.08007 2.08833 2.09144 2.10650 2.11012 2.11688 2.12186 2.13006 2.13255 2.16251 2.17020 2.17364 2.18910 2.19293 2.20115 2.20281 2.20919 2.21596 2.22305 2.22627 2.23142 2.23194 2.24260 2.25324 2.25864 2.26111 2.26237 2.26530 2.28036 2.28949 2.30050 2.30231 2.30922 2.32194 2.33095 2.33734 2.34486 2.34824 2.37116 2.37267 2.37994 2.38474 2.39129 2.39441 2.41078 2.41695 2.42868 2.43158 2.44426 2.45471 2.45816 2.46852 2.47772 2.47893 2.48207 2.49000 2.49385 2.50169 2.51282 2.53387 2.53465 2.54134 2.56053 2.58042 2.58468 2.60238 2.63244 2.63890 2.64048 2.64220 2.66328 2.67573 2.67654 2.67896 2.68612 2.69862 2.70187 2.70704 2.71257 2.72565 2.73035 2.73199 2.73383 2.74846 2.75335 2.77282 2.79207 2.79817 2.80327 2.81366 2.82260 2.82757 2.82961 2.83913 2.84763 2.85572 2.86280 2.87280 2.88573 2.89649 2.94447 2.95708 2.96533 2.97103 2.97156 2.98346 2.98551 2.99185 3.00592 3.01044 3.01950 3.03239 3.03370 3.03573 3.03862 3.04423 3.06285 3.08879 3.11295 3.13341 3.15585 3.15706 3.17387 3.19137 3.19960 3.22973 3.25226 3.29717 3.33213 3.42708 3.47929 3.56111 3.60788 3.65367 3.72216 3.75246 19.00265 19.12971 19.73716 56.77994</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.62492700e-01 1.18541019e+00 -1.59260781e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4297 3.0130 -4.0480</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2449</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-194.6445 -184.9019 -209.7933</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.3618 7.0607 -6.2815</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8021 11.5447 -13.3467 -7.3618 7.0607 -6.2815</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-135.4610 41.0602 7.7617 -154.4764 70.2897 -35.7488 -41.0628 17.0896 -20.7057 38.9597</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22719.7511 -4490.7057 -1881.5940 275.7591 -184.7430 -276.9052 -155.2672 -39.6269 -39.6357 -4551.2257 -4237.2247 -1082.3528 138.0773 30.3427 31.6196</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="121">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="120">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="121">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="120">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1515.3168948</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.795248</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750488</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.983E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.449E-7</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3529319,8.6006354,-9.9535674,5.5018732,5.2398428,4.5963129</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H29B1I1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5612094 1.1920593 1.5880912</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="2">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.3821485"
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                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a58" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C28H29BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.0284699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H20BN2.C4H9I/c1-26-14-15-27(24(26)25)19-12-13-21-18(16-19)8-5-11-23(21)22-10-4-7-17-6-2-3-9-20(17)22;1-4(2,3)5/h2-16H,25H2,1H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,40,39;50,54,58,48,49/E:;(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3;/rA:61nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNBHHCHHHCICHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s41;s40;s44;s44;s44;;s48;s48;s50;s50;s50;s48;s54;s54;s54;s48;s58;s58;s58;/rC:1.3859,1.7145,-.8643;2.4493,.8505,-.7986;2.2537,-.5349,-.5405;.9214,-1.0121,-.37;-.1643,-.1039,-.4601;.0668,1.228,-.6926;1.548,2.7806,-1.0361;3.4637,1.23,-.9314;3.3433,-1.461,-.4475;.6957,-2.3938,-.1219;-1.186,-.4687,-.3389;1.7527,-3.264,-.0503;3.0776,-2.7929,-.2131;-.3308,-2.7423,.0134;1.5801,-4.325,.1413;3.9121,-3.4942,-.1402;4.7535,-1.0014,-.6116;5.4081,-.2583,.4255;5.4404,-1.3028,-1.7678;4.7645,.065,1.6532;6.7543,.1689,.2271;6.7785,-.8836,-1.9583;4.9344,-1.8686,-2.5535;5.4182,.7833,2.6242;3.738,-.2675,1.8187;7.4024,.911,1.2528;7.4197,-.1605,-.9855;7.294,-1.1366,-2.8872;6.7514,1.2144,2.4225;4.9076,1.0217,3.5596;8.4338,1.2355,1.0928;8.4514,.1707,-1.1274;7.2606,1.785,3.2022;-1.2272,2.9682,-1.8791;-2.0023,2.3419,.1488;-2.3498,3.6847,-1.6278;-.5702,2.952,-2.743;-2.8611,4.4286,-2.2313;-1.0198,2.1453,-.7874;-2.8106,3.2995,-.3888;-2.2042,1.6464,1.5155;-2.9542,2.1935,2.29;-1.323,.9303,1.9218;-4.0212,3.7807,.2426;-3.7891,4.2664,1.1997;-4.5058,4.5019,-.4263;-4.7005,2.9367,.431;-5.4456,-2.0615,-.0921;-3.9831,-.2411,.6082;-6.3478,-2.3341,1.0918;-7.0436,-3.1595,.8453;-5.7746,-2.6345,1.9813;-6.9538,-1.4544,1.3547;-6.1886,-1.5388,-1.3026;-5.5017,-1.2717,-2.1196;-6.8748,-2.3203,-1.6829;-6.7949,-.6538,-1.0584;-4.5177,-3.2133,-.4136;-3.931,-3.5211,.4648;-5.1114,-4.0878,-.7434;-3.8189,-2.9603,-1.2252;</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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">12 12 12 12 12 12 1 1 12 12 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 1 1 14 14 11 1 1 12 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 1 1 2 2 3 1 1 0 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "e11_tBuI_TS.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 5 5 6 9 9 10 10 12 12 13 17 17 18 18 19 19 20 20 21 21 22 22 24 24 26 26 27 29 34 34 34 35 35 35 36 36 40 41 41 41 44 44 44 48 48 48 48 50 50 50 54 54 54 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 6 7 3 8 4 9 5 10 6 11 39 13 17 12 14 13 15 16 18 19 20 21 22 23 24 25 26 27 27 28 29 30 29 31 32 33 36 37 39 39 40 41 38 40 44 42 43 49 45 46 47 49 50 54 58 51 52 53 55 56 57 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.3718 1.4164 1.0919 1.4227 1.0912 1.4253 1.433 1.4184 1.4218 1.3716 1.0916 1.4251 1.3782 1.4922 1.371 1.0925 1.4155 1.0919 1.0925 1.434 1.3782 1.4234 1.4263 1.4151 1.0925 1.3734 1.0916 1.4222 1.4218 1.3713 1.092 1.4157 1.092 1.3727 1.093 1.0928 1.0921 1.3553 1.0855 1.3828 1.3713 1.3635 1.5467 1.0858 1.377 1.4476 1.209 1.206 2.7478 1.0982 1.0965 1.0997 2.4379 1.5133 1.5134 1.5136 1.1073 1.1 1.1001 1.1003 1.1073 1.1003 1.1003 1.1072 1.1005</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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 10 10 13 9 9 12 9 9 18 17 17 20 17 17 22 18 18 24 18 18 26 19 19 27 20 20 29 21 21 29 21 21 22 24 24 26 36 36 37 39 39 40 34 34 38 6 6 34 35 35 36 35 35 35 42 42 43 40 40 40 45 45 46 49 49 49 50 50 54 48 48 48 51 51 52 48 48 48 55 55 56 48 48 48 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 27 27 27 29 29 29 34 34 34 35 35 35 36 36 36 39 39 39 40 40 40 41 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 39 39 13 17 17 12 14 14 13 15 15 12 16 16 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 27 28 28 29 30 30 29 31 31 22 32 32 26 33 33 37 39 39 40 41 41 38 40 40 34 35 35 36 44 44 42 43 49 43 49 49 45 46 47 46 47 47 50 54 58 54 58 58 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">119.9868 120.489 119.5197 121.0271 119.7202 119.2468 118.4385 122.4448 119.1167 119.5702 119.6426 120.7854 120.2392 119.695 120.0652 120.7267 118.7442 120.5213 119.2702 120.8211 119.9069 120.2352 118.7354 121.0289 120.2885 120.269 119.4404 121.4412 118.9719 119.5826 120.7593 119.7329 119.5056 122.3515 119.0449 118.6028 121.299 119.0606 119.638 120.8909 119.1298 119.9793 119.0863 119.4011 121.512 120.1842 119.4875 120.3277 120.4506 119.8191 119.7301 120.9133 118.643 120.4436 120.5596 118.8406 120.5996 120.053 119.7641 120.1824 131.0525 107.008 121.921 104.8473 129.2163 125.9322 130.4847 107.2247 122.2879 123.3599 126.3819 110.256 110.6629 123.862 125.4021 116.327 117.9956 95.8353 120.404 96.9372 100.1619 110.5116 108.7974 109.648 109.5177 108.703 109.6517 105.5134 105.4525 105.1599 113.2807 113.2362 113.1968 109.5637 111.7875 111.7967 107.688 107.6455 108.1875 111.7958 109.5854 111.7672 107.6422 108.2727 107.6031 111.7305 109.6098 111.7738 107.625 108.3263 107.6025</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="2">A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.3906</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.4245</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="164">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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 5 5 3 3 17 17 3 3 13 13 4 4 14 14 10 10 15 15 9 9 19 19 9 9 18 18 17 17 21 21 17 17 20 20 17 17 23 23 18 18 25 25 18 18 27 27 18 18 26 26 19 19 28 28 20 20 30 30 21 21 31 31 37 37 39 39 36 36 37 37 40 40 41 41 39 39 41 41 39 39 39 40 40 40 34 34 38 38 35 35 35 36 36 36 35 35 35 42 42 42 43 43 43 49 49 49 54 54 54 58 58 58 49 49 49 50 50 50 58 58 58 49 49 49 50 50 50 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="164">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 39 39 39 39 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 41 41 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 58 58 58 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="164">3 8 3 8 5 39 5 39 4 9 4 9 5 10 5 10 13 17 13 17 6 11 6 11 12 14 12 14 1 39 1 39 34 35 34 35 12 16 12 16 18 19 18 19 13 15 13 15 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 27 28 27 28 29 30 29 30 29 31 29 31 22 32 22 32 21 32 21 32 26 33 26 33 24 33 24 33 38 40 38 40 6 35 6 35 6 34 6 34 36 44 36 44 42 43 49 42 43 49 35 44 35 44 45 46 47 45 46 47 50 54 58 50 54 58 50 54 58 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 59 60 61 59 60 61 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="164">-0.8846 -179.9952 178.3425 -0.7681 -0.0132 -179.008 -179.2477 1.7574 0.8947 -179.1396 -179.9905 -0.0248 -0.0314 179.4862 -179.9983 -0.4807 -179.1199 0.3998 0.8455 -179.6348 -0.8432 179.4424 179.6449 -0.0696 -0.1677 179.5814 179.3439 -0.907 0.8772 179.8542 -179.4094 -0.4324 54.5362 -126.0651 -124.4608 54.9379 -0.5778 -179.8208 179.8981 0.6551 74.0444 -106.4986 -106.439 73.0181 0.4539 179.9296 -179.2894 0.1863 -0.0771 179.1613 -179.5571 -0.3187 0.6285 -179.6798 -178.8297 0.8619 -179.9956 0.5776 -0.5318 -179.9586 -179.7244 0.384 0.5826 -179.309 179.7235 -0.5549 -0.5732 179.1485 -0.1249 -179.8366 179.2986 -0.4131 -0.1733 179.9884 179.7173 -0.1209 0.1655 -179.9464 -179.5501 0.3381 -0.0929 -179.9445 179.6218 -0.2299 0.4403 -179.7107 -179.8505 -0.0015 -0.2516 179.9963 179.5868 -0.1653 0.2515 -179.9974 -179.6346 0.1165 -0.6861 178.7173 -179.1038 0.2996 179.3582 -0.1258 0.764 -178.72 -179.566 -0.1014 -0.2929 179.1717 0.2931 177.3299 -179.0113 -1.9746 163.644 9.1495 -95.6348 -17.2238 -171.7182 83.4974 -0.3787 -177.3598 179.0846 2.1034 62.9615 -176.7635 -56.8471 -120.4406 -0.1656 119.7508 -148.5002 -27.361 92.6832 -30.5265 90.6127 -149.3431 91.7722 -147.0886 -27.0444 -179.8165 -60.5218 60.936 65.3201 -175.3852 -53.9274 -65.3264 53.9683 175.4261 60.4542 179.7113 -61.0986 175.3539 -65.389 53.8011 -53.9799 65.2772 -175.5327 60.8156 -179.974 -60.7644 -53.8863 65.3241 -175.4663 175.4253 -65.3643 53.8452</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="164">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
               <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="177">-0.03572 0.00007 0.00119 0.00271 0.00358 0.00363 0.00490 0.00499 0.00781 0.00876 0.01206 0.01323 0.01471 0.01485 0.01513 0.01603 0.01659 0.01755 0.01781 0.01806 0.01817 0.01875 0.01928 0.01970 0.02012 0.02035 0.02157 0.02328 0.02346 0.02381 0.02423 0.02438 0.02469 0.02504 0.02551 0.02578 0.02599 0.02604 0.02684 0.02701 0.02714 0.02796 0.02882 0.02900 0.02917 0.02979 0.02989 0.03461 0.03619 0.04074 0.04188 0.04318 0.04326 0.04405 0.04461 0.04546 0.04572 0.04592 0.04682 0.04792 0.04857 0.05734 0.05878 0.06052 0.09497 0.10004 0.10199 0.10376 0.10596 0.11048 0.11166 0.11234 0.11454 0.11702 0.11823 0.11972 0.11987 0.12039 0.12090 0.12232 0.12247 0.12255 0.12406 0.12424 0.12433 0.13426 0.14015 0.14237 0.14252 0.14791 0.15284 0.16159 0.16243 0.17571 0.17945 0.17980 0.18219 0.18452 0.18554 0.18834 0.19108 0.19235 0.19428 0.19995 0.20346 0.20392 0.20541 0.20943 0.21282 0.21829 0.22368 0.23085 0.23709 0.23914 0.24229 0.26781 0.27255 0.27779 0.29735 0.29850 0.30227 0.30265 0.31226 0.32357 0.32757 0.32813 0.32836 0.33604 0.34308 0.34351 0.34515 0.34570 0.34594 0.34631 0.34738 0.34765 0.35455 0.35835 0.36085 0.36257 0.36297 0.36357 0.36384 0.36432 0.36436 0.36475 0.36507 0.36536 0.36583 0.36658 0.36755 0.37956 0.38281 0.38316 0.38426 0.39188 0.41229 0.41504 0.41612 0.41924 0.42830 0.44073 0.44792 0.45355 0.45676 0.46193 0.46627 0.50420 0.51431 0.51462 0.51734 0.52196 0.52765 0.52971 0.53469 0.53964 0.57793</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R53       R49      D116      D113       A80</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.68557   0.61535   0.13923   0.13856  -0.10551</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R43      D114      D117       A81      D146</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 85.44 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00154167 0.00000158 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="342">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 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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</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">0.000004 0.000001 0.008284 0.001542</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.571394e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 5 5 6 9 9 10 10 12 12 13 17 17 18 18 19 19 20 20 21 21 22 22 24 24 26 26 27 29 34 34 34 35 35 35 36 36 40 41 41 41 44 44 44 48 48 48 48 50 50 50 54 54 54 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 6 7 3 8 4 9 5 10 6 11 39 13 17 12 14 13 15 16 18 19 20 21 22 23 24 25 26 27 27 28 29 30 29 31 32 33 36 37 39 39 40 41 38 40 44 42 43 49 45 46 47 49 50 54 58 51 52 53 55 56 57 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.3718 1.4164 1.0919 1.4227 1.0912 1.4253 1.433 1.4184 1.4218 1.3716 1.0916 1.4251 1.3782 1.4922 1.371 1.0925 1.4155 1.0919 1.0925 1.434 1.3782 1.4234 1.4263 1.4151 1.0925 1.3734 1.0916 1.4222 1.4218 1.3713 1.092 1.4157 1.092 1.3727 1.093 1.0928 1.0921 1.3553 1.0855 1.3828 1.3713 1.3635 1.5467 1.0858 1.377 1.4476 1.209 1.206 2.7478 1.0982 1.0965 1.0997 2.4379 1.5133 1.5134 1.5136 1.1073 1.1 1.1001 1.1003 1.1073 1.1003 1.1003 1.1072 1.1005</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 10 10 13 9 9 12 9 9 18 17 17 20 17 17 22 18 18 24 18 18 26 19 19 27 20 20 29 21 21 29 21 21 22 24 24 26 36 36 37 39 39 40 34 34 38 6 6 34 35 35 36 35 35 35 42 42 43 40 40 40 45 45 46 49 49 49 50 50 54 48 48 48 51 51 52 48 48 48 55 55 56 48 48 48 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 27 27 27 29 29 29 34 34 34 35 35 35 36 36 36 39 39 39 40 40 40 41 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 39 39 13 17 17 12 14 14 13 15 15 12 16 16 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 27 28 28 29 30 30 29 31 31 22 32 32 26 33 33 37 39 39 40 41 41 38 40 40 34 35 35 36 44 44 42 43 49 43 49 49 45 46 47 46 47 47 50 54 58 54 58 58 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1">A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">49</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">48</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.3906</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="163">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 D155 D156 D157 D158 D159 D160 D161 D162 D163</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="163">6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 5 5 3 3 17 17 3 3 13 13 4 4 14 14 10 10 15 15 9 9 19 19 9 9 18 18 17 17 21 21 17 17 20 20 17 17 23 23 18 18 25 25 18 18 27 27 18 18 26 26 19 19 28 28 20 20 30 30 21 21 31 31 37 37 39 39 36 36 37 37 40 40 41 41 39 39 41 41 39 39 39 40 40 40 34 34 38 38 35 35 35 36 36 36 35 35 35 42 42 42 43 43 43 49 49 49 54 54 54 58 58 58 49 49 49 50 50 50 58 58 58 49 49 49 50 50 50 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 39 39 39 39 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 36 36 36 36 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 41 41 40 40 40 40 44 44 44 44 44 44 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 58 58 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="163">3 8 3 8 5 39 5 39 4 9 4 9 5 10 5 10 13 17 13 17 6 11 6 11 12 14 12 14 1 39 1 39 34 35 34 35 12 16 12 16 18 19 18 19 13 15 13 15 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 27 28 27 28 29 30 29 30 29 31 29 31 22 32 22 32 21 32 21 32 26 33 26 33 24 33 24 33 38 40 38 40 6 35 6 35 6 34 6 34 36 44 36 44 42 43 49 42 43 49 35 44 35 44 45 46 47 45 46 47 50 54 58 50 54 58 50 54 58 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 59 60 61 59 60 61 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="163">-0.8846 -179.9952 178.3425 -0.7681 -0.0132 -179.008 -179.2477 1.7574 0.8947 -179.1396 -179.9905 -0.0248 -0.0314 179.4862 -179.9983 -0.4807 -179.1199 0.3998 0.8455 -179.6348 -0.8432 179.4424 179.6449 -0.0696 -0.1677 179.5814 179.3439 -0.907 0.8772 179.8542 -179.4094 -0.4324 54.5362 -126.0651 -124.4608 54.9379 -0.5778 -179.8208 179.8981 0.6551 74.0444 -106.4986 -106.439 73.0181 0.4539 179.9296 -179.2894 0.1863 -0.0771 179.1613 -179.5571 -0.3187 0.6285 -179.6798 -178.8297 0.8619 -179.9956 0.5776 -0.5318 -179.9586 -179.7244 0.384 0.5826 -179.309 179.7235 -0.5549 -0.5732 179.1485 -0.1249 -179.8366 179.2986 -0.4131 -0.1733 179.9884 179.7173 -0.1209 0.1655 -179.9464 -179.5501 0.3381 -0.0929 -179.9445 179.6218 -0.2299 0.4403 -179.7107 -179.8505 -0.0015 -0.2516 179.9963 179.5868 -0.1653 0.2515 -179.9974 -179.6346 0.1165 -0.6861 178.7173 -179.1038 0.2996 179.3582 -0.1258 0.764 -178.72 -179.566 -0.1014 -0.2929 179.1717 0.2931 177.3299 -179.0113 -1.9746 163.644 9.1495 -95.6348 -17.2238 -171.7182 83.4974 -0.3787 -177.3598 179.0846 2.1034 62.9615 -176.7635 -56.8471 -120.4406 -0.1656 119.7508 -148.5002 -27.361 92.6832 -30.5265 90.6127 -149.3431 91.7722 -147.0886 -27.0444 -179.8165 -60.5218 60.936 65.3201 -175.3852 -53.9274 -65.3264 53.9683 175.4261 60.4542 179.7113 -61.0986 175.3539 -65.389 53.8011 -53.9799 65.2772 -175.5327 60.8156 -179.974 -60.7644 -53.8863 65.3241 -175.4663 175.4253 -65.3643</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="163">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">638</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">605</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">605</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1045</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">638</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">120</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3239.0229594245</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0518495777</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H29BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2171370 0.0484278 0.0438661</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</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= 5 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 53.</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= 616 616 616 616 616 MxSgAt= 61 MxSgA2= 61.</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">open</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">-1515.31689477849</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1515.31689478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7952</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.317038668297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.924945940503e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.853619267581e+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">NGot=  3145728000 LenX=  3144898080 LenY=  3144490398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7952</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    61.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     62 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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">18676 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    3145728000 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   72 NMatS0=     72 NMatT0=    0 NMatD0=   72 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  0 Test12= 1.17D-13 1.00D-09 XBig12= 5.24D+02 7.61D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  1 Test12= 1.17D-13 1.00D-09 XBig12= 5.59D+01 9.96D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  2 Test12= 1.17D-13 1.00D-09 XBig12= 1.81D+00 1.60D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  3 Test12= 1.17D-13 1.00D-09 XBig12= 3.23D-02 2.16D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  4 Test12= 1.17D-13 1.00D-09 XBig12= 4.11D-04 1.31D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  5 Test12= 1.17D-13 1.00D-09 XBig12= 3.93D-06 1.38D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  6 Test12= 1.17D-13 1.00D-09 XBig12= 3.94D-08 1.26D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  7 Test12= 1.17D-13 1.00D-09 XBig12= 3.27D-10 9.69D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">33 vectors produced by pass  8 Test12= 1.17D-13 1.00D-09 XBig12= 2.69D-12 9.02D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 1.17D-13 1.00D-09 XBig12= 2.81D-14 1.07D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 10 Test12= 1.17D-13 1.00D-09 XBig12= 7.64D-16 2.04D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 11 Test12= 1.17D-13 1.00D-09 XBig12= 5.93D-16 1.77D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 12 Test12= 1.17D-13 1.00D-09 XBig12= 4.87D-16 1.76D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 13 Test12= 1.17D-13 1.00D-09 XBig12= 4.89D-16 1.79D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 14 Test12= 1.17D-13 1.00D-09 XBig12= 5.41D-16 2.38D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 15 Test12= 1.17D-13 1.00D-09 XBig12= 5.12D-16 1.90D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 16 Test12= 1.17D-13 1.00D-09 XBig12= 3.94D-16 1.86D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 17 Test12= 1.17D-13 1.00D-09 XBig12= 4.88D-16 1.68D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 18 Test12= 1.17D-13 1.00D-09 XBig12= 7.78D-16 3.25D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 19 Test12= 1.17D-13 1.00D-09 XBig12= 7.11D-16 1.91D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 20 Test12= 1.17D-13 1.00D-09 XBig12= 7.09D-16 1.95D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 21 Test12= 1.17D-13 1.00D-09 XBig12= 5.40D-16 1.38D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 22 Test12= 1.17D-13 1.00D-09 XBig12= 5.40D-16 1.86D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 23 Test12= 1.17D-13 1.00D-09 XBig12= 7.25D-16 1.67D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 24 Test12= 1.17D-13 1.00D-09 XBig12= 1.01D-15 2.95D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 25 Test12= 1.17D-13 1.00D-09 XBig12= 6.21D-16 1.59D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 26 Test12= 1.17D-13 1.00D-09 XBig12= 3.31D-16 1.35D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 27 Test12= 1.17D-13 1.00D-09 XBig12= 3.42D-16 1.33D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 28 Test12= 1.17D-13 1.00D-09 XBig12= 2.75D-16 1.19D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 29 Test12= 1.17D-13 1.00D-09 XBig12= 3.34D-16 1.09D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 30 Test12= 1.17D-13 1.00D-09 XBig12= 3.52D-16 1.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 31 Test12= 1.17D-13 1.00D-09 XBig12= 3.29D-16 1.53D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 32 Test12= 1.17D-13 1.00D-09 XBig12= 3.90D-16 1.75D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 33 Test12= 1.17D-13 1.00D-09 XBig12= 3.72D-16 1.34D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 34 Test12= 1.17D-13 1.00D-09 XBig12= 3.96D-16 1.50D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 35 Test12= 1.17D-13 1.00D-09 XBig12= 3.52D-16 1.66D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 36 Test12= 1.17D-13 1.00D-09 XBig12= 3.55D-16 1.41D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 37 Test12= 1.17D-13 1.00D-09 XBig12= 3.45D-16 1.33D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 38 Test12= 1.17D-13 1.00D-09 XBig12= 3.33D-16 1.50D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 39 Test12= 1.17D-13 1.00D-09 XBig12= 3.61D-16 1.85D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 40 Test12= 1.17D-13 1.00D-09 XBig12= 3.34D-16 1.46D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 41 Test12= 1.17D-13 1.00D-09 XBig12= 3.45D-16 1.33D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 42 Test12= 1.17D-13 1.00D-09 XBig12= 3.44D-16 1.26D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 43 Test12= 1.17D-13 1.00D-09 XBig12= 3.47D-16 1.64D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 44 Test12= 1.17D-13 1.00D-09 XBig12= 3.06D-16 1.27D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 45 Test12= 1.17D-13 1.00D-09 XBig12= 3.18D-16 1.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 46 Test12= 1.17D-13 1.00D-09 XBig12= 3.80D-16 1.71D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 47 Test12= 1.17D-13 1.00D-09 XBig12= 3.10D-16 1.30D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 48 Test12= 1.17D-13 1.00D-09 XBig12= 3.48D-16 1.32D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 49 Test12= 1.17D-13 1.00D-09 XBig12= 3.58D-16 1.25D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 50 Test12= 1.17D-13 1.00D-09 XBig12= 3.05D-16 1.44D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 51 Test12= 1.17D-13 1.00D-09 XBig12= 3.14D-16 1.31D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 52 Test12= 1.17D-13 1.00D-09 XBig12= 3.34D-16 1.12D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 53 Test12= 1.17D-13 1.00D-09 XBig12= 3.36D-16 1.80D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 54 Test12= 1.17D-13 1.00D-09 XBig12= 3.22D-16 1.56D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 55 Test12= 1.17D-13 1.00D-09 XBig12= 3.06D-16 1.42D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 56 Test12= 1.17D-13 1.00D-09 XBig12= 3.49D-16 1.43D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 57 Test12= 1.17D-13 1.00D-09 XBig12= 3.26D-16 1.15D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 58 Test12= 1.17D-13 1.00D-09 XBig12= 3.24D-16 1.24D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 59 Test12= 1.17D-13 1.00D-09 XBig12= 3.39D-16 1.46D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 60 Test12= 1.17D-13 1.00D-09 XBig12= 3.27D-16 1.19D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 61 Test12= 1.17D-13 1.00D-09 XBig12= 3.30D-16 1.11D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 62 Test12= 1.17D-13 1.00D-09 XBig12= 3.53D-16 1.32D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 63 Test12= 1.17D-13 1.00D-09 XBig12= 3.18D-16 1.14D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 64 Test12= 1.17D-13 1.00D-09 XBig12= 3.33D-16 1.42D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 65 Test12= 1.17D-13 1.00D-09 XBig12= 3.42D-16 1.57D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1514 with   186 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      425.23 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">543.773 82.109 434.426 -10.777 17.692 297.504</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">483.619 56.584 474.432 -15.957 23.684 371.028</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="61">C C C C C C H H C C H C C H H H C C C C C C H C H C C H C H H H H C C C H H N N B H H C H H H C I C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="61">13 13 13 13 13 13 1 1 13 13 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 1 1 14 14 11 1 1 13 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.00323 -0.00088 0.00111 -0.00128 0.00355 -0.00594 -0.00012 0.00010 -0.00079 0.00110 -0.00015 -0.00061 0.00082 -0.00005 0.00004 -0.00006 0.00015 -0.00011 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00057 -0.02312 -0.00335 -0.00040 -0.00023 0.03442 0.03537 0.05177 -0.00617 -0.00573 -0.00474 0.00162 0.00006 0.00143 0.20849 0.00032 -0.01513 0.00839 0.00142 0.00143 -0.01521 0.00141 0.00833 0.00142 -0.01576 0.00135 0.00796 0.00133</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">3.62793 -0.98372 1.24734 -1.43987 3.99064 -6.68149 -0.53686 0.45415 -0.88514 1.23265 -0.66962 -0.68472 0.91730 -0.23940 0.16404 -0.26424 0.16764 -0.12635 -0.16820 0.00268 0.00455 -0.00429 0.00918 -0.00430 -0.00197 -0.00962 -0.01426 -0.00601 0.00460 0.00077 0.00085 0.00441 -0.00161 -0.63703 -25.99193 -3.76382 -1.78753 -1.03458 11.12053 11.42708 74.26275 -27.59520 -25.62248 -5.33242 7.23521 0.24764 6.40793 234.37964 0.29110 -17.01070 37.49618 6.36027 6.39629 -17.09885 6.32043 37.22569 6.35539 -17.72236 6.05122 35.59720 5.95511</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">1.29454 -0.35102 0.44508 -0.51378 1.42396 -2.38412 -0.19157 0.16205 -0.31584 0.43984 -0.23894 -0.24433 0.32732 -0.08542 0.05853 -0.09429 0.05982 -0.04508 -0.06002 0.00096 0.00162 -0.00153 0.00328 -0.00154 -0.00070 -0.00343 -0.00509 -0.00215 0.00164 0.00027 0.00030 0.00157 -0.00057 -0.22731 -9.27457 -1.34302 -0.63784 -0.36916 3.96808 4.07747 26.49880 -9.84665 -9.14274 -1.90274 2.58170 0.08836 2.28651 83.63249 0.10387 -6.06984 13.37957 2.26950 2.28235 -6.10129 2.25529 13.28305 2.26776 -6.32378 2.15923 12.70197 2.12493</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">1.21015 -0.32813 0.41607 -0.48029 1.33114 -2.22871 -0.17908 0.15149 -0.29525 0.41117 -0.22336 -0.22840 0.30598 -0.07986 0.05472 -0.08814 0.05592 -0.04215 -0.05610 0.00089 0.00152 -0.00143 0.00306 -0.00144 -0.00066 -0.00321 -0.00476 -0.00201 0.00154 0.00026 0.00028 0.00147 -0.00054 -0.21249 -8.66998 -1.25548 -0.59626 -0.34510 3.70941 3.81166 24.77139 -9.20477 -8.54674 -1.77870 2.41341 0.08260 2.13746 78.18063 0.09710 -5.67416 12.50738 2.12156 2.13357 -5.70356 2.10827 12.41715 2.11993 -5.91154 2.01847 11.87395 1.98641</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="61">0.001406 0.003419 -0.001588 0.002243 -0.006184 0.005238 0.001890 0.000662 0.001985 -0.001436 -0.000147 0.001708 -0.001756 0.000667 0.000362 0.000273 0.000364 0.000422 0.000233 0.000468 0.000253 0.000171 0.000228 0.000370 0.000611 0.000240 0.000231 0.000151 0.000247 0.000351 0.000178 0.000158 0.000203 -0.000990 -0.006320 -0.002564 -0.000014 -0.001053 -0.017367 -0.014441 0.016056 0.002196 0.006673 0.001565 -0.000095 0.001383 0.003652 0.019542 -0.005380 0.002056 0.001662 -0.004020 0.002699 -0.000521 -0.004528 0.000417 0.001380 -0.001779 0.001638 -0.001868 0.002412</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="61">-0.004819 0.001593 -0.002373 0.001633 -0.004099 0.002612 -0.000892 -0.000213 0.001397 -0.001236 0.001690 0.001236 -0.002020 0.000344 0.000032 -0.000064 -0.000083 -0.000246 -0.000127 -0.000202 -0.000103 -0.000065 -0.000100 -0.000200 -0.000262 -0.000127 -0.000140 -0.000078 -0.000115 -0.000210 -0.000088 -0.000079 -0.000110 0.003023 -0.021424 0.002256 -0.002194 0.000666 0.055710 0.066141 0.058306 -0.002695 0.004642 0.000427 0.001634 0.000670 -0.001219 0.179275 -0.020989 -0.005168 -0.001310 -0.002557 -0.003864 -0.006136 -0.002223 -0.002600 0.000548 0.006854 0.003160 0.005481 -0.000876</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="61">0.003413 -0.005012 0.003961 -0.003876 0.010284 -0.007850 -0.000998 -0.000449 -0.003383 0.002673 -0.001543 -0.002944 0.003776 -0.001011 -0.000395 -0.000209 -0.000281 -0.000176 -0.000106 -0.000266 -0.000150 -0.000106 -0.000127 -0.000170 -0.000350 -0.000113 -0.000091 -0.000072 -0.000132 -0.000141 -0.000090 -0.000079 -0.000093 -0.002032 0.027744 0.000308 0.002207 0.000387 -0.038343 -0.051700 -0.074362 0.000499 -0.011315 -0.001992 -0.001539 -0.002053 -0.002433 -0.198817 0.026369 0.003112 -0.000352 0.006576 0.001165 0.006657 0.006751 0.002183 -0.001928 -0.005075 -0.004798 -0.003612 -0.001536</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="61">0.000077 -0.000689 -0.000411 -0.001157 -0.001290 -0.002843 0.000837 -0.000287 -0.000433 -0.000707 -0.001028 -0.000595 -0.000404 -0.000535 -0.000448 -0.000530 -0.000208 -0.000145 -0.000040 -0.000156 -0.000068 -0.000091 -0.000135 -0.000037 -0.000267 -0.000009 -0.000017 -0.000055 -0.000019 -0.000037 -0.000003 -0.000025 0.000012 0.015333 0.001115 0.006465 0.000730 -0.001218 0.134045 0.144666 0.141949 0.000738 -0.006293 -0.003376 -0.003239 -0.002680 -0.002371 0.354832 -0.048836 0.003318 0.004183 0.001776 -0.000991 -0.002919 0.000509 0.000929 -0.003903 -0.008641 -0.005255 -0.001980 -0.003618</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="61">-0.003931 -0.000972 0.000613 -0.000722 -0.003070 -0.003450 -0.001118 -0.000262 -0.000325 -0.000094 -0.001711 -0.000272 0.000326 -0.000072 -0.000020 0.000011 -0.000068 -0.000035 -0.000094 0.000113 -0.000006 -0.000069 -0.000155 0.000138 0.000204 0.000019 -0.000059 -0.000083 0.000083 0.000224 0.000014 -0.000035 0.000086 0.009790 0.023724 0.004144 -0.002851 0.001213 0.086573 0.090639 0.061628 -0.011866 0.014078 -0.000649 -0.001233 0.000573 0.000270 0.136433 -0.019357 -0.009275 -0.003894 -0.002628 -0.005955 0.008657 0.001701 0.005529 0.004482 -0.002669 0.001876 -0.000513 -0.004171</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="61">0.000217 -0.000994 0.001967 -0.000238 -0.002875 -0.002411 -0.000374 0.000005 -0.000716 0.001566 0.002295 -0.000577 0.001052 0.000272 0.000052 0.000058 -0.000052 -0.000026 0.000052 -0.000031 -0.000016 -0.000005 0.000038 -0.000001 -0.000054 0.000009 0.000049 0.000018 -0.000018 -0.000016 0.000000 0.000006 0.000003 0.010652 0.020988 0.004069 -0.000078 -0.002261 0.116427 0.114206 0.070619 0.014367 -0.004826 -0.000725 0.000896 -0.000473 -0.001030 0.170618 -0.021739 -0.004427 -0.001665 -0.003193 0.002284 -0.003725 -0.003565 -0.000142 -0.003775 0.003821 -0.001716 0.003168 0.003975</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0412 0.9981 -0.0458 0.7888 0.0606 0.6116 -0.6132 0.011 0.7898</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0016 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.648 -0.219 0.868</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.078 0.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.073 0.289</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1216 0.1538 0.9806 0.2615 0.9481 -0.1811 0.9575 -0.2784 -0.075</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.71 0.214 0.496</vector3>
                     <vector3 dictRef="g:coupling.g">-0.253 0.076 0.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 0.071 0.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3465 0.8959 -0.2781 0.9348 -0.3544 0.023 0.0779 0.2679 0.9603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0014 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.422 -0.19 0.612</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.068 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.063 0.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1273 0.068 0.9895 0.5858 0.7999 -0.1303 0.8004 -0.5963 -0.0619</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 8.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.535 0.111 0.424</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 0.039 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 0.037 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8493 0.4793 0.2214 -0.5036 0.8613 0.0671 -0.1586 -0.1685 0.9729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0036 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.035 -0.479 1.514</vector3>
                     <vector3 dictRef="g:coupling.g">-0.369 -0.171 0.54</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.345 -0.16 0.505</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2663 0.2483 0.9314 0.4069 0.847 -0.3421 0.8738 -0.4701 -0.1245</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 0.0022 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.272 0.298 0.974</vector3>
                     <vector3 dictRef="g:coupling.g">-0.454 0.106 0.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.424 0.099 0.325</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2439 0.2802 0.9285 -0.3294 0.9244 -0.1924 0.9122 0.2589 -0.3177</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.749 -0.594 1.343</vector3>
                     <vector3 dictRef="g:coupling.g">-0.267 -0.212 0.479</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.25 -0.198 0.448</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.263 0.2304 0.9369 0.2054 0.9354 -0.2877 0.9427 -0.2681 -0.1987</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.278 -0.148 0.426</vector3>
                     <vector3 dictRef="g:coupling.g">-0.099 -0.053 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.049 0.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0702 0.15 0.9862 0.4696 0.8673 -0.1653 0.8801 -0.4747 0.0096</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 0.0013 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.472 0.174 0.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 0.062 0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 0.058 0.099</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6112 0.7578 -0.2282 0.7884 -0.5575 0.2601 -0.0699 0.3389 0.9382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.001 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.306 -0.13 0.435</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.046 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.043 0.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3787 -0.3289 0.8651 0.8241 0.5453 -0.1534 -0.4213 0.771 0.4775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -5.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.688 -0.271 1.96</vector3>
                     <vector3 dictRef="g:coupling.g">-0.602 -0.097 0.699</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.563 -0.091 0.654</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0744 0.1432 0.9869 0.5654 0.8092 -0.16 0.8215 -0.5698 0.0208</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.409 0.125 0.284</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 0.045 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 0.042 0.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5311 0.8307 -0.167 0.8462 -0.5302 0.0536 0.0441 0.1698 0.9845</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 -0.199 0.533</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.071 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.066 0.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0203 -0.1967 0.9803 0.6147 0.7708 0.1674 0.7885 -0.6059 -0.1053</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.568 -0.013 0.581</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.004 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.189 -0.004 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1044 -0.2227 0.9693 0.5649 0.7889 0.242 0.8185 -0.5728 -0.0434</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.216 -0.145 0.361</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.052 0.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.049 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.574 0.7926 -0.2058 0.145 0.149 0.9781 0.8059 -0.5913 -0.0294</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -2.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.247 -0.106 0.353</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.038 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.035 0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2057 0.3801 0.9018 0.3004 0.8525 -0.4278 0.9314 -0.3589 -0.0611</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.043 -0.018 0.06</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.006 0.021</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.006 0.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2061 0.936 0.2855 -0.0139 -0.2889 0.9573 0.9784 -0.2013 -0.0466</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.038 -0.023 0.061</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.008 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.008 0.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.091 0.7147 -0.6935 0.2773 0.687 0.6717 0.9565 -0.1312 -0.2607</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.023 -0.012 0.035</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.004 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.008 -0.004 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1165 0.1489 0.982 0.2331 0.9652 -0.1187 0.9655 -0.2151 0.1471</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.038 -0.032 0.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.011 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.011 0.023</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0761 0.3742 0.9242 0.1631 0.9098 -0.3817 0.9837 -0.1798 -0.0082</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.015 0.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.005 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.005 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3243 0.4732 0.8191 0.1527 0.8284 -0.539 0.9336 -0.2998 -0.1964</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.018 -0.011 0.029</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.004 0.01</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.004 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.406 0.2398 0.8818 0.1935 0.9205 -0.3395 0.8931 -0.3085 -0.3273</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.076 0.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.027 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.025 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2129 -0.6648 0.716 -0.111 0.7445 0.6583 0.9707 -0.0607 0.2323</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.01 -0.009 0.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.009 -0.009 0.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2012 -0.0085 0.9795 0.2584 0.9641 0.0614 0.9449 -0.2655 0.1918</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.209 -0.18 0.388</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.064 0.139</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.06 0.13</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0447 0.8863 -0.461 -0.0368 0.4626 0.8858 0.9983 -0.0226 0.0533</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.018 -0.015 0.032</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.005 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.005 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0463 0.836 -0.5468 0.1896 0.5448 0.8169 0.9808 -0.0658 -0.1837</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.023 -0.01 0.033</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.003 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.008 -0.003 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3075 -0.0314 0.951 0.2093 0.9772 -0.0354 0.9283 -0.2099 -0.307</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.048 0.102</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.016 0.034</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1759 0.331 0.9271 0.1231 0.9418 -0.3129 0.9767 -0.0591 0.2064</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.015 0.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.005 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.005 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3508 0.1237 0.9283 0.1023 0.9904 -0.0933 0.9309 -0.0623 0.36</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.113 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.04 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.038 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0525 -0.0984 0.9938 0.0064 0.9951 0.0989 0.9986 -0.0116 0.0516</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 -0.047 0.095</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.017 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.016 0.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.059 -0.5742 0.8166 0.1656 0.8123 0.5592 0.9844 -0.1022 -0.143</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.046 -0.043 0.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.015 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.014 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2618 0.0704 0.9626 -0.0175 0.9968 -0.0776 0.965 0.0372 0.2597</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.062 -0.059 0.121</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.768 -0.6378 -0.0584 -0.2679 -0.4027 0.8753 0.5817 0.6566 0.4801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 -0.0099 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.941 -1.332 3.274</vector3>
                     <vector3 dictRef="g:coupling.g">-0.693 -0.475 1.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.648 -0.444 1.092</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3655 0.8233 -0.4343 0.8383 -0.4939 -0.2308 0.4045 0.2797 0.8707</matrix>
                     <vector3 dictRef="g:coupling.au">-0.032 -0.0135 0.0455</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.294 -1.813 6.107</vector3>
                     <vector3 dictRef="g:coupling.g">-1.532 -0.647 2.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.432 -0.605 2.037</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8484 -0.4897 -0.2009 -0.1092 -0.5334 0.8388 0.5179 0.6897 0.506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0028 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.976 -0.378 1.355</vector3>
                     <vector3 dictRef="g:coupling.g">-0.348 -0.135 0.483</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.126 0.452</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5424 0.7829 -0.3047 0.6186 0.6176 0.4857 -0.5684 -0.0749 0.8193</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0015 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.424 -0.813 2.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.508 -0.29 0.798</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.475 -0.271 0.746</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5495 0.4038 0.7315 0.7556 0.6139 0.2287 -0.3567 0.6783 -0.6424</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.946 -0.894 1.84</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.319 0.656</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.298 0.614</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6657 0.6918 -0.2795 -0.5209 -0.1627 0.838 0.5343 0.7035 0.4687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1203 -0.1148 0.2351</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.64 -4.426 9.067</vector3>
                     <vector3 dictRef="g:coupling.g">-1.656 -1.579 3.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.548 -1.476 3.024</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7922 -0.2708 -0.5469 0.2715 -0.6462 0.7132 0.5465 0.7135 0.4384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1265 -0.1207 0.2471</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.877 -4.654 9.531</vector3>
                     <vector3 dictRef="g:coupling.g">-1.74 -1.661 3.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.627 -1.553 3.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7804 -0.5297 -0.3322 0.0739 -0.4494 0.8902 0.6209 0.7193 0.3116</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1065 -0.1049 0.2114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.239 -17.961 36.2</vector3>
                     <vector3 dictRef="g:coupling.g">-6.508 -6.409 12.917</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.084 -5.991 12.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3991 -0.6108 0.6838 0.7636 0.6343 0.1209 -0.5075 0.4739 0.7196</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0193 9.0E-4 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.277 0.497 9.78</vector3>
                     <vector3 dictRef="g:coupling.g">-3.667 0.177 3.49</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.428 0.166 3.262</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4683 0.0551 0.8818 0.453 0.8719 0.1861 0.7586 -0.4866 0.4333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0191 3.0E-4 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.187 0.183 10.004</vector3>
                     <vector3 dictRef="g:coupling.g">-3.635 0.065 3.57</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.398 0.061 3.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5056 0.5944 0.6254 -0.4009 -0.48 0.7803 0.764 -0.6452 -0.0044</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0012 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.43 -0.163 0.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.154 -0.058 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.144 -0.054 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7709 0.4806 0.4179 -0.2044 -0.4348 0.877 -0.6033 0.7615 0.237</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0017 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.485 -0.905 2.39</vector3>
                     <vector3 dictRef="g:coupling.g">-0.53 -0.323 0.853</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.495 -0.302 0.797</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.124 0.0486 0.9911 0.6536 0.7555 0.0447 0.7466 -0.6533 0.1254</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0017 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.146 -0.894 2.04</vector3>
                     <vector3 dictRef="g:coupling.g">-0.409 -0.319 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.382 -0.298 0.681</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1836 0.6176 0.7648 0.3508 0.6856 -0.6378 0.9183 -0.3854 0.0908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0015 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.707 -0.786 2.493</vector3>
                     <vector3 dictRef="g:coupling.g">-0.609 -0.281 0.89</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.569 -0.262 0.832</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0537 -0.3955 0.9169 0.7995 -0.5331 -0.2768 0.5983 0.7479 0.2876</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2644 -0.2643 0.5287</vector3>
                     <vector3 dictRef="g:coupling.mhz">-35.483 -35.465 70.949</vector3>
                     <vector3 dictRef="g:coupling.g">-12.661 -12.655 25.316</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.836 -11.83 23.666</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6232 0.7281 0.2855 0.113 -0.4451 0.8883 0.7739 -0.5213 -0.3597</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0713 0.0348 0.0365</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.665 3.741 3.925</vector3>
                     <vector3 dictRef="g:coupling.g">-2.735 1.335 1.4</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.557 1.248 1.309</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3587 0.7022 0.6151 0.6678 -0.6534 0.3566 -0.6523 -0.2828 0.7033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0061 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.986 -0.824 1.811</vector3>
                     <vector3 dictRef="g:coupling.g">-0.352 -0.294 0.646</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.329 -0.275 0.604</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6606 0.6669 -0.3447 0.1686 0.5792 0.7975 0.7316 0.4687 -0.4951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0024 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.451 -1.272 3.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.874 -0.454 1.328</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.817 -0.424 1.242</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8606 -0.5063 0.0546 0.4491 0.8051 0.3875 -0.2402 -0.309 0.9202</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0031 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.791 -1.656 4.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.996 -0.591 1.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.931 -0.552 1.483</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3497 0.7302 -0.5869 0.5898 0.6583 0.4677 0.7279 -0.1826 -0.6609</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0031 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.788 -1.67 4.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.995 -0.596 1.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.93 -0.557 1.487</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3787 0.9254 0.012 0.749 -0.2988 -0.5913 0.5437 -0.2329 0.8063</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0062 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.99 -0.831 1.821</vector3>
                     <vector3 dictRef="g:coupling.g">-0.353 -0.296 0.65</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.33 -0.277 0.607</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8636 -0.4369 -0.2516 0.4912 0.8415 0.2247 0.1135 -0.3177 0.9414</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0029 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.818 -1.536 4.353</vector3>
                     <vector3 dictRef="g:coupling.g">-1.005 -0.548 1.553</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.94 -0.512 1.452</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7167 -0.3713 -0.5903 0.2504 0.9271 -0.279 0.6509 0.0521 0.7574</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0023 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.464 -1.23 3.695</vector3>
                     <vector3 dictRef="g:coupling.g">-0.879 -0.439 1.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.822 -0.41 1.232</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4162 0.2802 0.865 0.6356 0.7699 0.0564 0.6502 -0.5733 0.4986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.003 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.832 -1.574 4.406</vector3>
                     <vector3 dictRef="g:coupling.g">-1.01 -0.562 1.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.945 -0.525 1.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8533 0.4563 0.2525 -0.0962 -0.3382 0.9362 -0.5125 0.8231 0.2447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0062 0.0134</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.965 -0.829 1.794</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.296 0.64</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.277 0.598</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2139 0.0646 0.9747 0.7325 0.6707 0.1163 -0.6463 0.7389 -0.1908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0029 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.84 -1.535 4.375</vector3>
                     <vector3 dictRef="g:coupling.g">-1.014 -0.548 1.561</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.947 -0.512 1.459</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0438 -0.307 0.9507 0.9732 0.2019 0.1101 -0.2257 0.9301 0.2899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0023 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.461 -1.247 3.708</vector3>
                     <vector3 dictRef="g:coupling.g">-0.878 -0.445 1.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.821 -0.416 1.237</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT33908.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-16T12:21:09.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-14.52592 -14.52360 -10.36608 -10.35517 -10.35459 -10.35360 -10.34907 -10.31894 -10.31872 -10.31806 -10.31743 -10.31697 -10.31688 -10.31471 -10.31369 -10.31283 -10.31025 -10.30902 -10.30834 -10.30820 -10.30781 -10.30757 -10.30754 -10.30687 -10.30614 -10.30507 -10.30392 -10.28221 -10.28213 -10.28010 -6.90664 -6.81068 -4.92698 -4.91490 -4.91463 -1.96060 -1.95731 -1.95706 -1.94677 -1.94676 -1.15635 -1.04929 -0.98686 -0.97222 -0.93412 -0.92045 -0.89559 -0.89317 -0.88870 -0.85891 -0.85566 -0.83734 -0.83185 -0.82059 -0.80386 -0.76874 -0.76757 -0.75040 -0.73469 -0.73021 -0.72262 -0.71065 -0.70661 -0.70392 -0.69240 -0.66894 -0.65618 -0.61835 -0.61374 -0.60782 -0.60243 -0.59666 -0.58979 -0.58642 -0.58075 -0.56926 -0.56147 -0.55171 -0.54457 -0.53820 -0.53672 -0.52826 -0.52768 -0.52085 -0.51622 -0.51563 -0.51330 -0.50876 -0.50493 -0.50116 -0.49821 -0.49125 -0.48625 -0.48485 -0.47168 -0.46213 -0.46107 -0.46024 -0.43923 -0.43760 -0.43629 -0.43208 -0.42440 -0.42167 -0.41923 -0.41201 -0.41186 -0.40750 -0.39838 -0.38676 -0.37289 -0.37140 -0.36641 -0.33417 -0.32628 -0.32363 -0.29792 -0.29467 -0.29366 -0.29203 -0.19600</array>
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="120">-14.52399 -14.52157 -10.36631 -10.35512 -10.35475 -10.35340 -10.34918 -10.31889 -10.31810 -10.31748 -10.31688 -10.31687 -10.31472 -10.31369 -10.31288 -10.31203 -10.31009 -10.30897 -10.30836 -10.30820 -10.30781 -10.30754 -10.30753 -10.30687 -10.30614 -10.30507 -10.30392 -10.28253 -10.28245 -10.28042 -6.90688 -6.80784 -4.92817 -4.91472 -4.91446 -1.96121 -1.95791 -1.95766 -1.94649 -1.94648 -1.15347 -1.04548 -0.98673 -0.97209 -0.93381 -0.92038 -0.89293 -0.88756 -0.88611 -0.85857 -0.85501 -0.83734 -0.83170 -0.82004 -0.80377 -0.76748 -0.76629 -0.74923 -0.73430 -0.73076 -0.72251 -0.71022 -0.70649 -0.70369 -0.68892 -0.66846 -0.65491 -0.61800 -0.60719 -0.60318 -0.60215 -0.59540 -0.58932 -0.58532 -0.57677 -0.56055 -0.55832 -0.55114 -0.54369 -0.53812 -0.53644 -0.52646 -0.52088 -0.51752 -0.51373 -0.51305 -0.51286 -0.50874 -0.50481 -0.49980 -0.49783 -0.49098 -0.48621 -0.48468 -0.47149 -0.46064 -0.45954 -0.45841 -0.43893 -0.43743 -0.43502 -0.43178 -0.42355 -0.42014 -0.41768 -0.40876 -0.40864 -0.40730 -0.39060 -0.38379 -0.37234 -0.36508 -0.35522 -0.32901 -0.32424 -0.31511 -0.29748 -0.29447 -0.29335 -0.29184</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.62490129e-01 1.18540508e+00 -1.59260989e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.43773293e+02 8.21085005e+01 4.34425811e+02 -1.07774516e+01 1.76919275e+01 2.97504339e+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">-311.6017 -0.0005 -0.0001 0.0005 1.0343 2.1089 4.2476 6.3981 13.0067</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="177">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="177">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="177">-311.6014 6.2661 12.7993 16.3200 20.7855 28.7098 39.9207 46.9883 52.7421 58.7325 71.0100 91.6737 126.1101 134.1716 145.6988 155.1851 174.3339 179.8928 208.9494 212.5523 215.1791 235.9270 238.0294 264.0434 272.5903 276.9270 278.4146 298.2486 304.4061 334.4539 343.5993 364.0778 385.8804 391.6266 391.9514 412.4469 435.5500 458.6003 466.3712 490.6367 498.5705 523.8970 527.2051 551.5989 554.5126 563.3125 580.3406 606.1512 635.3221 640.0113 647.9049 673.2693 683.5744 696.1659 700.0682 711.6290 730.1264 748.3681 763.8604 764.0936 795.8663 806.3843 810.0895 810.2873 817.0285 838.0924 843.8497 848.9796 857.5075 865.7713 880.3244 893.8408 913.8027 947.7882 948.1052 951.4999 956.2988 960.7098 965.0852 981.6133 1005.5136 1011.5634 1026.1357 1028.5197 1029.4027 1030.2484 1031.5161 1037.1016 1051.9745 1061.6919 1066.6093 1093.1526 1104.1369 1109.6680 1130.1309 1149.0646 1156.6151 1166.9970 1167.4843 1176.8847 1182.3085 1186.2272 1197.6083 1225.0984 1231.0795 1236.0717 1242.3518 1272.8552 1273.4494 1273.9349 1282.1635 1287.3641 1321.6124 1374.9768 1377.9248 1389.0488 1393.3509 1394.3241 1401.9258 1408.3927 1421.8890 1437.7654 1447.2152 1447.6735 1448.9035 1453.8030 1458.0493 1458.8811 1459.2715 1464.7117 1473.3923 1473.6540 1483.2394 1486.8439 1490.1751 1506.4274 1515.3854 1523.1506 1543.5448 1579.3682 1586.2138 1646.3797 1673.0371 1679.0416 1684.6676 1690.0041 1722.5709 1730.0345 2568.8268 2660.1913 3008.4645 3009.0358 3012.5924 3066.4168 3108.9989 3110.3321 3112.8497 3152.0669 3154.4928 3157.2042 3168.3234 3193.6581 3198.7753 3199.4775 3203.9542 3208.7807 3210.4597 3212.2448 3213.6637 3214.6445 3221.7801 3223.8320 3226.7280 3231.1968 3233.2798 3297.4574 3318.8045</array>
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a58" order="S"/>
                  <bond atomRefs2="a48 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
               </bondArray>
               <formula concise="C28H29BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">502.0284699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H20BN2.C4H9I/c1-26-14-15-27(24(26)25)19-12-13-21-18(16-19)8-5-11-23(21)22-10-4-7-17-6-2-3-9-20(17)22;1-4(2,3)5/h2-16H,25H2,1H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,40,39;50,54,58,48,49/E:;(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3;/rA:61nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNBHHCHHHCICHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s41;s40;s44;s44;s44;;s48;s48;s50;s50;s50;s48;s54;s54;s54;s48;s58;s58;s58;/rC:1.3859,1.7145,-.8643;2.4493,.8505,-.7986;2.2537,-.5349,-.5405;.9214,-1.0121,-.37;-.1643,-.1039,-.4601;.0668,1.228,-.6926;1.548,2.7806,-1.0361;3.4637,1.23,-.9314;3.3433,-1.461,-.4475;.6957,-2.3938,-.1219;-1.186,-.4687,-.3389;1.7527,-3.264,-.0503;3.0776,-2.7929,-.2131;-.3308,-2.7423,.0134;1.5801,-4.325,.1413;3.9121,-3.4942,-.1402;4.7535,-1.0014,-.6116;5.4081,-.2583,.4255;5.4404,-1.3028,-1.7678;4.7645,.065,1.6532;6.7543,.1689,.2271;6.7785,-.8836,-1.9583;4.9344,-1.8686,-2.5535;5.4182,.7833,2.6242;3.738,-.2675,1.8187;7.4024,.911,1.2528;7.4197,-.1605,-.9855;7.294,-1.1366,-2.8872;6.7514,1.2144,2.4225;4.9076,1.0217,3.5596;8.4338,1.2355,1.0928;8.4514,.1707,-1.1274;7.2606,1.785,3.2022;-1.2272,2.9682,-1.8791;-2.0023,2.3419,.1488;-2.3498,3.6847,-1.6278;-.5702,2.952,-2.743;-2.8611,4.4286,-2.2313;-1.0198,2.1453,-.7874;-2.8106,3.2995,-.3888;-2.2042,1.6464,1.5155;-2.9542,2.1935,2.29;-1.323,.9303,1.9218;-4.0212,3.7807,.2426;-3.7891,4.2664,1.1997;-4.5058,4.5019,-.4263;-4.7005,2.9367,.431;-5.4456,-2.0615,-.0921;-3.9831,-.2411,.6082;-6.3478,-2.3341,1.0918;-7.0436,-3.1595,.8453;-5.7746,-2.6345,1.9813;-6.9538,-1.4544,1.3547;-6.1886,-1.5388,-1.3026;-5.5017,-1.2717,-2.1196;-6.8748,-2.3203,-1.6829;-6.7949,-.6538,-1.0584;-4.5177,-3.2133,-.4136;-3.931,-3.5211,.4648;-5.1114,-4.0878,-.7434;-3.8189,-2.9603,-1.2252;</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">chk=e11_tBuI_TS.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=24000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6/2,8</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">99/5=1,9=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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">12 12 12 12 12 12 1 1 12 12 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 1 1 14 14 11 1 1 12 1 1 1 12 127 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 126.9004000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 1 1 2 2 3 1 1 0 1 1 1 0 5 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5830.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "e11_tBuI_TS.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1610</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1417</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1417</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2183</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1610</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">120</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3239.0229594245</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0518495777</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H29BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2171370 0.0484278 0.0438661</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</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= 5 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 53.</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= 1533 1533 1533 1533 1533 MxSgAt= 61 MxSgA2= 61.</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">open</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">-1515.99619898302</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.29694557576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300746592739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60759674739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.310651171633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60792809097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000331343578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60802326076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095169795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60803973967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016478907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804049868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000759013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804073398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804077148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804078286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804078835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804079047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804079174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804079215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804079230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804079239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804079238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.60804079229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000091</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">-1516.60804079</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.325261902031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.935862682094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.855021629423e+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">NGot=  3145728000 LenX=  3140509412 LenY=  3137915702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7964</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="61">C C C C C C H H C C H C C H H H C C C C C C H C H C C H C H H H H C C C H H N N B H H C H H H C I C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="61">13 13 13 13 13 13 1 1 13 13 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 1 1 14 14 11 1 1 13 1 1 1 13 127 13 1 1 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.00192 -0.00032 0.00045 -0.00071 0.00190 -0.00368 -0.00011 0.00010 -0.00036 0.00060 -0.00014 -0.00026 0.00032 -0.00004 0.00003 -0.00006 0.00010 -0.00008 -0.00011 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00224 -0.01826 -0.00337 -0.00042 -0.00025 0.01651 0.01613 0.01795 -0.00660 -0.00609 -0.00319 0.00162 0.00006 0.00139 0.13111 0.00116 -0.01005 0.00899 0.00148 0.00149 -0.01010 0.00147 0.00893 0.00148 -0.01059 0.00142 0.00855 0.00139</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">2.15319 -0.35495 0.50952 -0.79373 2.13751 -4.13726 -0.50399 0.45453 -0.40732 0.67179 -0.62176 -0.29368 0.35481 -0.20074 0.15640 -0.25611 0.10731 -0.09061 -0.12565 -0.00109 -0.00038 -0.00803 0.00882 -0.00121 -0.00177 -0.00557 -0.00491 -0.00613 0.00121 0.00061 0.00064 0.00414 -0.00164 -2.51705 -20.52883 -3.78341 -1.87726 -1.12021 5.33395 5.21290 25.74742 -29.50827 -27.24274 -3.58902 7.25498 0.25645 6.21570 147.39648 1.04082 -11.29508 40.18782 6.60500 6.66832 -11.35810 6.56288 39.92659 6.61591 -11.90504 6.32935 38.22277 6.22859</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.76831 -0.12665 0.18181 -0.28322 0.76272 -1.47628 -0.17984 0.16219 -0.14534 0.23971 -0.22186 -0.10479 0.12660 -0.07163 0.05581 -0.09139 0.03829 -0.03233 -0.04483 -0.00039 -0.00013 -0.00287 0.00315 -0.00043 -0.00063 -0.00199 -0.00175 -0.00219 0.00043 0.00022 0.00023 0.00148 -0.00058 -0.89815 -7.32520 -1.35002 -0.66985 -0.39972 1.90329 1.86009 9.18732 -10.52929 -9.72089 -1.28065 2.58876 0.09151 2.21792 52.59473 0.37139 -4.03036 14.34001 2.35683 2.37942 -4.05285 2.34180 14.24680 2.36072 -4.24802 2.25847 13.63883 2.22252</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.71823 -0.11840 0.16996 -0.26476 0.71300 -1.38004 -0.16811 0.15161 -0.13587 0.22408 -0.20740 -0.09796 0.11835 -0.06696 0.05217 -0.08543 0.03579 -0.03022 -0.04191 -0.00036 -0.00013 -0.00268 0.00294 -0.00040 -0.00059 -0.00186 -0.00164 -0.00205 0.00040 0.00020 0.00021 0.00138 -0.00055 -0.83960 -6.84768 -1.26201 -0.62619 -0.37366 1.77921 1.73884 8.58841 -9.84290 -9.08720 -1.19717 2.42000 0.08554 2.07333 49.16617 0.34718 -3.76763 13.40521 2.20319 2.22431 -3.78866 2.18914 13.31808 2.20683 -3.97110 2.11124 12.74974 2.07763</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="61">0.001348 0.003368 -0.001624 0.002230 -0.006171 0.005270 0.001870 0.000670 0.001982 -0.001398 -0.000109 0.001694 -0.001783 0.000678 0.000359 0.000262 0.000363 0.000424 0.000233 0.000464 0.000252 0.000171 0.000227 0.000369 0.000606 0.000240 0.000231 0.000151 0.000246 0.000351 0.000178 0.000158 0.000203 -0.000906 -0.006591 -0.002601 0.000127 -0.000988 -0.018824 -0.013985 0.015907 0.002594 0.006430 0.001540 -0.000116 0.001352 0.003697 0.020482 -0.006010 0.002380 0.001620 -0.004153 0.002702 -0.000456 -0.004633 0.000395 0.001416 -0.002221 0.001723 -0.001834 0.002508</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="61">-0.004755 0.001551 -0.002396 0.001634 -0.004132 0.002608 -0.000896 -0.000212 0.001397 -0.001269 0.001668 0.001223 -0.002047 0.000335 0.000043 -0.000068 -0.000085 -0.000248 -0.000127 -0.000200 -0.000102 -0.000065 -0.000101 -0.000199 -0.000260 -0.000126 -0.000140 -0.000078 -0.000114 -0.000210 -0.000088 -0.000080 -0.000110 0.003187 -0.022794 0.002451 -0.002152 0.000750 0.058455 0.067407 0.060710 -0.002369 0.005374 0.000391 0.001721 0.000680 -0.001267 0.188937 -0.022771 -0.005665 -0.001348 -0.002525 -0.003893 -0.006977 -0.002155 -0.002610 0.000647 0.007828 0.003059 0.005340 -0.001062</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="61">0.003407 -0.004919 0.004020 -0.003864 0.010303 -0.007877 -0.000974 -0.000458 -0.003379 0.002667 -0.001559 -0.002917 0.003830 -0.001013 -0.000402 -0.000194 -0.000279 -0.000176 -0.000106 -0.000264 -0.000150 -0.000106 -0.000127 -0.000170 -0.000346 -0.000113 -0.000091 -0.000073 -0.000132 -0.000141 -0.000090 -0.000079 -0.000093 -0.002281 0.029385 0.000150 0.002026 0.000238 -0.039631 -0.053422 -0.076617 -0.000225 -0.011803 -0.001931 -0.001605 -0.002032 -0.002431 -0.209419 0.028781 0.003285 -0.000272 0.006678 0.001191 0.007433 0.006788 0.002214 -0.002063 -0.005608 -0.004781 -0.003506 -0.001446</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="61">0.000159 -0.000678 -0.000399 -0.001147 -0.001329 -0.002805 0.000801 -0.000271 -0.000432 -0.000707 -0.001097 -0.000594 -0.000387 -0.000541 -0.000445 -0.000520 -0.000209 -0.000144 -0.000041 -0.000156 -0.000068 -0.000092 -0.000136 -0.000037 -0.000268 -0.000009 -0.000017 -0.000055 -0.000020 -0.000038 -0.000003 -0.000024 0.000012 0.015977 -0.000014 0.006688 0.000840 -0.001164 0.139982 0.149823 0.147308 0.002018 -0.005470 -0.003405 -0.003333 -0.002633 -0.002513 0.373703 -0.052801 0.003773 0.004001 0.001690 -0.001132 -0.003183 0.000512 0.000799 -0.003971 -0.009573 -0.005238 -0.002061 -0.003583</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="61">-0.003894 -0.000980 0.000610 -0.000745 -0.002958 -0.003511 -0.001101 -0.000265 -0.000324 -0.000160 -0.001715 -0.000258 0.000346 -0.000068 -0.000021 0.000011 -0.000067 -0.000034 -0.000094 0.000115 -0.000006 -0.000069 -0.000155 0.000138 0.000203 0.000019 -0.000059 -0.000083 0.000084 0.000224 0.000014 -0.000035 0.000086 0.010295 0.023812 0.004176 -0.002731 0.001251 0.091041 0.094140 0.063325 -0.011531 0.014039 -0.000657 -0.001181 0.000577 0.000360 0.143732 -0.020917 -0.010301 -0.003868 -0.002539 -0.005907 0.009695 0.001558 0.005390 0.004371 -0.002959 0.001929 -0.000550 -0.004204</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="61">0.000102 -0.000966 0.001993 -0.000200 -0.003012 -0.002506 -0.000359 0.000009 -0.000717 0.001576 0.002298 -0.000580 0.001069 0.000272 0.000048 0.000062 -0.000053 -0.000027 0.000053 -0.000030 -0.000017 -0.000005 0.000039 -0.000002 -0.000052 0.000009 0.000048 0.000018 -0.000019 -0.000016 0.000000 0.000006 0.000003 0.011092 0.021086 0.004230 0.000080 -0.002073 0.122584 0.117966 0.072098 0.014253 -0.004585 -0.000786 0.000814 -0.000475 -0.001058 0.179809 -0.023821 -0.005059 -0.001688 -0.003181 0.002394 -0.003948 -0.003593 -0.000209 -0.003834 0.004284 -0.001851 0.003065 0.003964</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0487 0.9982 -0.0357 0.7908 0.0603 0.6091 -0.6101 -0.0014 0.7923</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0016 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.64 -0.22 0.86</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 -0.078 0.307</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 -0.073 0.287</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1243 0.1529 0.9804 0.257 0.9494 -0.1806 0.9584 -0.2744 -0.0787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 0.0016 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.697 0.208 0.489</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 0.074 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 0.069 0.163</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3422 0.8975 -0.278 0.9365 -0.3499 0.023 0.0766 0.2683 0.9603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0015 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.425 -0.196 0.621</vector3>
                     <vector3 dictRef="g:coupling.g">-0.152 -0.07 0.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.142 -0.065 0.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1303 0.0619 0.9895 0.5861 0.8002 -0.1272 0.7997 -0.5966 -0.068</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 8.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.533 0.111 0.422</vector3>
                     <vector3 dictRef="g:coupling.g">-0.19 0.04 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 0.037 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8405 0.495 0.2206 -0.5204 0.8508 0.0737 -0.1512 -0.1767 0.9726</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0036 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.037 -0.48 1.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.37 -0.171 0.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.346 -0.16 0.506</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2678 0.253 0.9297 0.3968 0.8504 -0.3456 0.878 -0.4614 -0.1273</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 0.0023 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.284 0.311 0.973</vector3>
                     <vector3 dictRef="g:coupling.g">-0.458 0.111 0.347</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.428 0.104 0.325</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2431 0.2884 0.9261 -0.3244 0.924 -0.2025 0.9141 0.2512 -0.3182</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.734 -0.586 1.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 -0.209 0.471</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.195 0.44</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2533 0.1913 0.9483 0.203 0.9479 -0.2455 0.9458 -0.2547 -0.2013</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.281 -0.145 0.426</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.052 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.049 0.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.07 0.1503 0.9862 0.4707 0.8666 -0.1655 0.8795 -0.4758 0.0101</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 0.0013 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.471 0.174 0.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 0.062 0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 0.058 0.099</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5881 0.7758 -0.2286 0.8044 -0.5317 0.2648 -0.0839 0.3396 0.9368</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.001 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.304 -0.132 0.436</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.047 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.044 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3698 -0.3294 0.8688 0.822 0.5518 -0.1406 -0.4331 0.7662 0.4748</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -6.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.686 -0.294 1.981</vector3>
                     <vector3 dictRef="g:coupling.g">-0.602 -0.105 0.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.563 -0.098 0.661</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0722 0.145 0.9868 0.5672 0.8078 -0.1602 0.8204 -0.5713 0.0239</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.405 0.123 0.282</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 0.044 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 0.041 0.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5258 0.8336 -0.1692 0.8493 -0.5255 0.0501 0.0472 0.1701 0.9843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.337 -0.204 0.541</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.073 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.068 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0237 -0.1994 0.9796 0.6086 0.7745 0.1724 0.7931 -0.6003 -0.103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.569 -0.016 0.585</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.006 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.005 0.195</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0758 -0.178 0.9811 0.5738 0.7969 0.1889 0.8155 -0.5773 -0.0417</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.142 0.36</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.051 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.047 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5735 0.7922 -0.2087 0.15 0.1489 0.9774 0.8054 -0.5918 -0.0334</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.246 -0.097 0.343</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.035 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.032 0.115</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2082 0.392 0.8961 0.2983 0.8471 -0.4398 0.9315 -0.3588 -0.0595</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.043 -0.017 0.06</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.006 0.021</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.006 0.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.203 0.9366 0.2857 -0.0155 -0.2887 0.9573 0.9791 -0.1988 -0.0441</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.039 -0.022 0.061</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.008 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.007 0.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0881 0.7165 -0.692 0.2802 0.6845 0.673 0.9559 -0.1346 -0.261</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.023 -0.012 0.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.004 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.008 -0.004 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.127 0.1167 0.985 0.231 0.9692 -0.0851 0.9646 -0.2167 0.15</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.038 -0.031 0.069</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.011 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.011 0.023</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0753 0.375 0.924 0.1664 0.9089 -0.3824 0.9832 -0.1825 -0.0061</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.014 0.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.005 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.005 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3255 0.48 0.8146 0.154 0.8231 -0.5466 0.9329 -0.3034 -0.194</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.018 -0.011 0.029</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.004 0.01</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.004 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4062 0.2326 0.8837 0.1974 0.9219 -0.3335 0.8922 -0.3099 -0.3286</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.077 0.177</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.027 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.026 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2134 -0.6654 0.7153 -0.1118 0.744 0.6587 0.9705 -0.0606 0.2332</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.01 -0.009 0.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.009 -0.009 0.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2103 -0.0396 0.9768 0.2536 0.9628 0.0937 0.9442 -0.2674 0.1924</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.207 -0.179 0.386</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.064 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.06 0.129</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0458 0.8793 -0.4741 -0.0362 0.4758 0.8788 0.9983 -0.0231 0.0536</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.018 -0.015 0.032</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.005 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.005 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0442 0.8392 -0.542 0.1884 0.5398 0.8205 0.9811 -0.0658 -0.182</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.023 -0.01 0.033</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.003 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.008 -0.003 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3102 -0.0173 0.9505 0.205 0.9775 -0.0491 0.9283 -0.2101 -0.3068</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.048 0.102</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.016 0.034</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1763 0.3332 0.9262 0.1265 0.9408 -0.3144 0.9762 -0.0618 0.208</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.015 0.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.005 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.005 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3534 0.1015 0.9299 0.0952 0.9928 -0.0722 0.9306 -0.063 0.3605</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.113 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.04 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.038 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0532 -0.1052 0.993 0.0059 0.9944 0.1057 0.9986 -0.0115 0.0523</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 -0.047 0.095</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.017 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.016 0.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0589 -0.5759 0.8154 0.1646 0.8112 0.5611 0.9846 -0.1012 -0.1426</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.046 -0.043 0.089</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.015 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.014 0.03</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2625 0.0676 0.9626 -0.0177 0.997 -0.0748 0.9648 0.0367 0.2605</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.062 -0.059 0.121</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7704 -0.6336 -0.0709 -0.2566 -0.41 0.8753 0.5837 0.6561 0.4784</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 -0.0105 0.0255</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.012 -1.408 3.421</vector3>
                     <vector3 dictRef="g:coupling.g">-0.718 -0.502 1.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.671 -0.47 1.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3716 0.8286 -0.4188 0.8405 -0.4919 -0.2274 0.3944 0.2675 0.8792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0335 -0.013 0.0465</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.49 -1.748 6.237</vector3>
                     <vector3 dictRef="g:coupling.g">-1.602 -0.624 2.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.498 -0.583 2.081</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8489 -0.492 -0.1931 -0.1099 -0.5217 0.8461 0.517 0.697 0.4969</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.003 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.997 -0.403 1.399</vector3>
                     <vector3 dictRef="g:coupling.g">-0.356 -0.144 0.499</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.332 -0.134 0.467</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.53 0.7868 -0.3162 0.6137 0.6132 0.4973 -0.5852 -0.0695 0.8079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0012 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.467 -0.665 2.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.524 -0.237 0.761</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.489 -0.222 0.711</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7309 -0.198 -0.6532 0.5723 0.6992 0.4285 -0.3719 0.687 -0.6243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.956 -0.786 1.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.341 -0.28 0.621</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.319 -0.262 0.581</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6662 0.6915 -0.2794 -0.522 -0.1648 0.8368 0.5326 0.7033 0.4708</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1259 -0.1206 0.2465</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.857 -4.65 9.507</vector3>
                     <vector3 dictRef="g:coupling.g">-1.733 -1.659 3.392</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.62 -1.551 3.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7896 -0.2687 -0.5516 0.2747 -0.6491 0.7094 0.5487 0.7117 0.4388</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1307 -0.1249 0.2556</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.042 -4.818 9.859</vector3>
                     <vector3 dictRef="g:coupling.g">-1.799 -1.719 3.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.682 -1.607 3.289</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7835 -0.5543 -0.2809 0.031 -0.4166 0.9086 0.6206 0.7206 0.3092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.111 -0.1075 0.2185</vector3>
                     <vector3 dictRef="g:coupling.mhz">-19.004 -18.407 37.412</vector3>
                     <vector3 dictRef="g:coupling.g">-6.781 -6.568 13.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.339 -6.14 12.479</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4069 -0.6067 0.6828 0.7614 0.6382 0.1133 -0.5046 0.4738 0.7217</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0198 0.0026 0.0172</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.545 1.371 9.174</vector3>
                     <vector3 dictRef="g:coupling.g">-3.763 0.489 3.273</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.517 0.457 3.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4652 0.0605 0.8831 0.4566 0.8711 0.1809 0.7584 -0.4874 0.4328</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0195 0.0016 0.018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.411 0.83 9.581</vector3>
                     <vector3 dictRef="g:coupling.g">-3.715 0.296 3.419</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.473 0.277 3.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5125 0.607 0.6073 -0.3927 -0.4632 0.7945 0.7636 -0.6457 0.001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0011 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.439 -0.154 0.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.055 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.051 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7706 0.4884 0.4095 -0.2088 -0.4136 0.8862 -0.6022 0.7684 0.2168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0017 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.524 -0.911 2.434</vector3>
                     <vector3 dictRef="g:coupling.g">-0.544 -0.325 0.869</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.508 -0.304 0.812</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1289 0.0467 0.9906 0.6547 0.7542 0.0496 0.7448 -0.655 0.1278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.136 -0.873 2.01</vector3>
                     <vector3 dictRef="g:coupling.g">-0.405 -0.312 0.717</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.379 -0.291 0.67</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1934 0.6411 0.7427 -0.359 -0.6582 0.6617 0.9131 -0.3946 0.1028</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0016 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.734 -0.84 2.574</vector3>
                     <vector3 dictRef="g:coupling.g">-0.619 -0.3 0.918</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.578 -0.28 0.858</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0085 -0.3531 0.9356 0.8013 -0.562 -0.2049 0.5981 0.748 0.2877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2786 -0.2784 0.5569</vector3>
                     <vector3 dictRef="g:coupling.mhz">-37.382 -37.353 74.735</vector3>
                     <vector3 dictRef="g:coupling.g">-13.339 -13.328 26.667</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.469 -12.46 24.929</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.623 0.728 0.2862 0.1242 -0.4534 0.8826 0.7723 -0.5143 -0.3729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0773 0.0381 0.0392</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.312 4.093 4.219</vector3>
                     <vector3 dictRef="g:coupling.g">-2.966 1.46 1.505</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.772 1.365 1.407</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3561 0.6966 0.6229 0.6669 -0.6563 0.3527 -0.6545 -0.2899 0.6983</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0068 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.108 -0.91 2.018</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.325 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.304 0.673</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6603 0.6684 -0.3425 0.1805 0.5839 0.7915 0.729 0.4608 -0.5062</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0024 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.367 -1.28 3.647</vector3>
                     <vector3 dictRef="g:coupling.g">-0.844 -0.457 1.301</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.789 -0.427 1.216</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8775 -0.4757 0.0599 0.4214 0.8248 0.3771 -0.2288 -0.3057 0.9242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0031 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.797 -1.663 4.46</vector3>
                     <vector3 dictRef="g:coupling.g">-0.998 -0.593 1.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.933 -0.555 1.488</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3201 0.7532 -0.5746 0.6098 0.628 0.4836 0.7251 -0.1956 -0.6603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0031 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.795 -1.68 4.475</vector3>
                     <vector3 dictRef="g:coupling.g">-0.997 -0.599 1.597</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.932 -0.56 1.493</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3769 0.9263 2.0E-4 0.7469 -0.3038 -0.5914 0.5478 -0.223 0.8063</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0068 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.11 -0.918 2.028</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.327 0.724</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.306 0.676</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.879 -0.414 -0.2365 0.4659 0.8514 0.2411 0.1015 -0.3221 0.9413</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0029 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.824 -1.543 4.367</vector3>
                     <vector3 dictRef="g:coupling.g">-1.008 -0.551 1.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.942 -0.515 1.457</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7155 -0.3752 -0.5893 0.2632 0.9262 -0.2701 0.6471 0.0381 0.7614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0023 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.381 -1.239 3.62</vector3>
                     <vector3 dictRef="g:coupling.g">-0.85 -0.442 1.292</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.794 -0.413 1.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3868 0.3018 0.8714 0.6557 0.7545 0.0298 0.6484 -0.5828 0.4897</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.003 0.0083</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.845 -1.577 4.421</vector3>
                     <vector3 dictRef="g:coupling.g">-1.015 -0.563 1.578</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.949 -0.526 1.475</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8583 0.4495 0.2476 -0.0947 -0.3355 0.9373 -0.5044 0.8279 0.2454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0068 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.085 -0.918 2.004</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.328 0.715</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.306 0.668</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1989 0.091 0.9758 0.7331 0.6746 0.0865 -0.6504 0.7325 -0.2009</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0029 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.853 -1.532 4.385</vector3>
                     <vector3 dictRef="g:coupling.g">-1.018 -0.546 1.565</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.952 -0.511 1.463</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0406 -0.3058 0.9512 0.9702 0.2157 0.1108 -0.239 0.9273 0.2879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0024 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.384 -1.257 3.64</vector3>
                     <vector3 dictRef="g:coupling.g">-0.851 -0.448 1.299</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.795 -0.419 1.214</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28735.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-16T13:02:48.000</scalar>
               </property>
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               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1298">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1297">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
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</module>
