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        xmlns:cml="http://www.xml-cml.org/schema"
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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">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODO01</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CECILIA</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">23-Sep-2024</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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                  <scalar dataType="xsd:integer">63</scalar>
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               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">104</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">567</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">
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               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">183</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H35B3N7)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H35B3N7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
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               <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">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
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                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a14 a36" order="S"/>
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                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
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                  <bond atomRefs2="a52 a58" order="S"/>
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                        inline="InChI=1/C15H26B3N6.C3H8N.H/c1-10-7-11(2)20-17-22-13(4)9-15(6)24(22)18-23-14(5)8-12(3)21(23)16-19(10)20;1-4(2)3;/h7-9,16H,17-18H2,1-6H3;1H2,2-3H3;">
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               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=78_TMA_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>
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                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <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="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 1 1 1 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">11.0093053 11.0093053 11.0093053 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">3 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 1 1 1 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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="66">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 R66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 6 7 8 8 9 10 10 10 10 11 12 12 13 14 14 14 15 15 15 15 16 17 17 18 19 19 19 20 20 20 20 21 22 22 23 24 24 24 26 52 52 52 53 53 53 57 57 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">4 9 25 26 5 6 27 28 7 8 29 51 5 11 13 7 16 18 9 21 23 11 30 31 32 12 13 33 14 34 35 36 16 37 38 39 17 18 40 19 41 42 43 21 44 45 46 22 23 47 24 48 49 50 57 53 57 58 54 55 56 62 63 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="66">1.5587 1.5636 1.2173 1.7533 1.561 1.5916 1.2061 1.2142 1.5596 1.5455 1.2122 1.2058 1.3591 1.3409 1.3488 1.3625 1.3501 1.3459 1.3522 1.3496 1.34 1.4916 1.099 1.0983 1.0999 1.3968 1.3892 1.0866 1.492 1.0979 1.1012 1.0989 1.4935 1.0982 1.0989 1.0997 1.392 1.3949 1.0868 1.4913 1.1004 1.0979 1.0995 1.4915 1.0977 1.0995 1.1013 1.3898 1.397 1.0865 1.4917 1.0979 1.099 1.0998 1.7416 1.443 1.3866 1.4407 1.1016 1.1006 1.1114 1.0914 1.1019 1.0999 1.1021 1.1122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">4 4 4 9 9 25 5 5 5 6 6 27 7 7 7 8 8 29 1 1 5 2 2 4 2 2 7 3 3 6 3 3 9 1 1 8 11 11 11 30 30 31 4 4 10 11 11 13 5 5 12 13 13 13 34 34 35 16 16 16 37 37 38 6 6 15 16 16 18 7 7 17 18 18 18 41 41 42 21 21 21 44 44 45 8 8 20 21 21 23 9 9 22 23 23 23 48 48 49 53 53 57 52 52 52 54 54 55 26 26 26 52 52 62 52 52 52 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 52 52 52 53 53 53 53 53 53 57 57 57 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">9 25 26 25 26 26 6 27 28 27 28 28 8 29 51 29 51 51 5 11 11 4 13 13 7 16 16 6 18 18 9 21 21 8 23 23 30 31 32 31 32 32 10 12 12 13 33 33 12 14 14 34 35 36 35 36 36 37 38 39 38 39 39 15 17 17 18 40 40 17 19 19 41 42 43 42 43 43 44 45 46 45 46 46 20 22 22 23 47 47 22 24 24 48 49 50 49 50 50 57 58 58 54 55 56 55 56 56 52 62 63 62 63 63 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">114.2385 109.1819 98.8257 109.4472 112.6923 112.1216 107.7887 111.3794 107.8134 112.6768 105.9998 110.9056 109.6646 107.2306 110.9638 107.5896 111.5831 109.6554 123.9352 124.4258 108.7807 124.6728 125.343 108.5709 124.1633 124.8464 108.2937 125.4609 125.4265 108.9441 126.4824 124.8023 108.7115 127.1245 123.6652 108.9297 111.0949 109.4033 111.3455 108.8369 107.4949 108.5891 123.8548 108.4702 127.6748 105.7074 127.0508 127.2417 108.4493 123.2118 128.3277 109.6604 111.1634 111.3024 108.0638 108.8169 107.7381 109.3938 111.2368 111.8889 108.674 108.4286 107.1152 123.6804 108.5965 127.702 105.8387 127.1325 127.0089 108.313 123.4001 128.252 111.3382 109.7155 111.2355 108.5475 106.9315 108.9798 109.9503 111.1256 111.0567 108.8644 108.3705 107.3812 122.4824 108.2967 129.2205 105.6226 127.2826 127.0947 108.4157 122.6737 128.9032 109.8672 110.3931 111.2959 109.0105 108.8618 107.3439 118.7328 115.9565 116.2237 110.1353 110.2003 113.0612 107.767 107.7402 107.7547 93.5849 82.7544 130.6822 115.2092 116.6408 113.4093 109.1825 110.0838 113.0886 107.8379 108.2492 108.2503</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">A121 A122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.7321</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">180.1158</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="159">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">9 9 25 25 26 26 4 4 25 25 26 26 4 4 4 9 9 9 25 25 25 6 6 27 27 28 28 5 5 27 27 28 28 8 8 29 29 51 51 7 7 29 29 51 51 1 1 11 11 1 1 5 5 2 2 4 4 2 2 16 16 2 2 7 7 3 3 6 6 3 3 21 21 3 3 9 9 1 1 8 8 30 30 31 31 32 32 4 4 10 10 11 11 33 33 5 5 5 12 12 12 37 37 38 38 39 39 6 6 15 15 16 16 40 40 7 7 7 17 17 17 44 44 45 45 46 46 8 8 20 20 21 21 47 47 9 9 9 22 22 22 57 57 57 58 58 58 53 53 53 58 58 58 53 53 53 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="159">4 4 4 4 4 4 9 9 9 9 9 9 57 57 57 57 57 57 57 57 57 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 16 16 16 16 18 18 18 18 9 9 9 9 21 21 21 21 23 23 23 23 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 53 53 53 53 53 53 57 57 57 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="159">5 11 5 11 5 11 8 23 8 23 8 23 52 62 63 52 62 63 52 62 63 4 13 4 13 4 13 7 16 7 16 7 16 6 18 6 18 6 18 9 21 9 21 9 21 2 13 2 13 10 12 10 12 12 14 12 14 3 18 3 18 15 17 15 17 17 19 17 19 1 23 1 23 20 22 20 22 22 24 22 24 4 12 4 12 4 12 13 33 13 33 5 14 5 14 34 35 36 34 35 36 6 17 6 17 6 17 18 40 18 40 7 19 7 19 41 42 43 41 42 43 8 22 8 22 8 22 23 47 23 47 9 24 9 24 48 49 50 48 49 50 54 55 56 54 55 56 26 62 63 26 62 63 59 60 61 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="159">-58.6098 142.7047 178.4875 19.802 61.2615 -97.424 -25.4739 147.7546 97.2848 -89.4868 -137.2291 35.9994 21.2399 136.3846 -107.1174 141.2906 -103.5648 12.9333 -93.1435 22.0011 138.4992 92.5061 -72.3546 -31.5785 163.5608 -153.4682 41.6711 -46.3084 112.8764 76.9888 -123.8264 -161.5367 -2.3518 -35.6538 139.1001 -152.1938 22.5602 88.0734 -97.1727 107.4349 -71.7829 -136.2517 44.5305 -15.9286 164.8535 29.908 -163.0794 -168.5546 -1.542 -17.2426 162.6167 -178.6683 1.191 168.1817 -10.6878 1.2778 -177.5916 -23.6533 160.8646 174.2348 -1.2473 20.583 -160.975 -177.4573 0.9847 -174.4705 3.5393 1.0135 179.0233 -6.7996 179.1554 172.5223 -1.5227 0.6799 -179.1185 -178.6561 1.5455 -173.4049 5.6862 0.8912 179.9822 -52.0477 128.121 -172.2317 7.9369 67.7343 -112.0971 -0.4007 179.7031 179.4517 -0.4445 -0.5418 178.2524 179.3541 -1.8516 -170.2762 70.2911 -49.8159 11.0909 -108.3417 131.5512 171.8975 -6.2361 51.8327 -126.3009 -67.9294 113.9371 -0.3638 -178.8202 177.9976 -0.4589 -0.3997 -178.2839 178.0592 0.175 65.7139 -174.1033 -53.4455 -116.6923 3.4905 124.1483 -173.3236 6.4294 -52.726 127.027 66.7411 -113.506 -0.9771 179.1164 179.2425 -0.6641 0.0536 -178.9632 179.9604 0.9436 173.7194 -66.0257 53.0694 -7.3889 112.8661 -128.0388 -167.8294 -49.0646 71.5854 46.3448 165.1096 -74.2404 118.634 34.9597 -101.7122 -95.6292 -179.3035 44.0246 -171.185 -52.9862 68.2352 42.1175 160.3163 -78.4623</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">595</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">567</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">945</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">595</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2868.1343358318</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <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 48 out of a maximum of 357</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="183">-0.08939 0.00096 0.00174 0.00210 0.00223 0.00231 0.00248 0.00312 0.00356 0.00397 0.00442 0.00493 0.00556 0.00610 0.00740 0.00777 0.00919 0.00995 0.01163 0.01244 0.01278 0.01357 0.01370 0.01408 0.01442 0.01823 0.01921 0.02000 0.02148 0.02691 0.02843 0.03077 0.03144 0.03400 0.03601 0.04052 0.04198 0.04232 0.04316 0.04354 0.04379 0.04443 0.04921 0.05018 0.05353 0.05415 0.05465 0.05490 0.05507 0.05540 0.05557 0.05564 0.05574 0.05607 0.05614 0.05620 0.05655 0.05982 0.06054 0.06143 0.06182 0.06236 0.06589 0.07052 0.07667 0.08993 0.09080 0.09606 0.09694 0.09730 0.09755 0.10049 0.10961 0.11456 0.12257 0.12279 0.12297 0.12338 0.12365 0.12457 0.12695 0.12790 0.13082 0.13352 0.13632 0.14358 0.14410 0.14425 0.14459 0.14515 0.14551 0.14596 0.14744 0.14868 0.14974 0.15491 0.15801 0.15997 0.16251 0.16470 0.17088 0.17191 0.17847 0.18675 0.18781 0.19261 0.19493 0.19976 0.20060 0.20472 0.20581 0.21123 0.21387 0.21844 0.22094 0.22825 0.22977 0.23050 0.23441 0.23718 0.24104 0.24203 0.24644 0.25033 0.27138 0.27831 0.28042 0.29513 0.30899 0.31023 0.33012 0.33393 0.33530 0.33690 0.33783 0.33818 0.33886 0.34010 0.34265 0.34310 0.34440 0.34488 0.34650 0.34679 0.34739 0.34785 0.34853 0.34938 0.34991 0.35016 0.35032 0.35058 0.35080 0.35101 0.35122 0.35310 0.35360 0.35478 0.35672 0.35862 0.36292 0.36410 0.37724 0.38076 0.38220 0.38917 0.39556 0.39937 0.40892 0.43812 0.44447 0.45075 0.46350 0.47422 0.48256 0.49024 0.49188 0.49776 0.50214 0.57137 0.57877 0.58106 0.59974</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">2.553822015e-10</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.15657162e-08</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="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00018029 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="347">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 R66 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 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</array>
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                        <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">0.000024 0.000003 0.001116 0.000180</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.655185e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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 R66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 6 7 8 8 9 10 10 10 10 11 12 12 13 14 14 14 15 15 15 15 16 17 17 18 19 19 19 20 20 20 20 21 22 22 23 24 24 24 26 52 52 52 53 53 53 57 57 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">4 9 25 26 5 6 27 28 7 8 29 51 5 11 13 7 16 18 9 21 23 11 30 31 32 12 13 33 14 34 35 36 16 37 38 39 17 18 40 19 41 42 43 21 44 45 46 22 23 47 24 48 49 50 57 53 57 58 54 55 56 62 63 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="66">1.5194 1.5481 1.2139 1.4262 1.5564 1.5779 1.2073 1.2174 1.5801 1.5634 1.2154 1.2068 1.3537 1.3443 1.3455 1.3543 1.3437 1.3447 1.3558 1.3492 1.3441 1.4902 1.0992 1.0979 1.0996 1.3944 1.389 1.0864 1.4903 1.0973 1.1004 1.0999 1.4929 1.0977 1.0986 1.0992 1.3934 1.3934 1.0866 1.4929 1.0985 1.0977 1.0991 1.491 1.0973 1.0999 1.1002 1.3883 1.3945 1.0864 1.4901 1.0976 1.0992 1.1001 1.4649 1.4342 1.4111 1.4379 1.1023 1.101 1.1143 1.1059 1.0954 1.1005 1.1031 1.1133</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">4 4 4 9 9 25 5 5 5 6 6 27 7 7 7 8 8 29 1 1 5 2 2 4 2 2 7 3 3 6 3 3 9 1 1 8 11 11 11 30 30 31 4 4 10 11 11 13 5 5 12 13 13 13 34 34 35 16 16 16 37 37 38 6 6 15 16 16 18 7 7 17 18 18 18 41 41 42 21 21 21 44 44 45 8 8 20 21 21 23 9 9 22 23 23 23 48 48 49 53 53 57 52 52 52 54 54 55 26 26 26 52 52 62 52 52 52 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 52 52 52 53 53 53 53 53 53 57 57 57 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">9 25 26 25 26 26 6 27 28 27 28 28 8 29 51 29 51 51 5 11 11 4 13 13 7 16 16 6 18 18 9 21 21 8 23 23 30 31 32 31 32 32 10 12 12 13 33 33 12 14 14 34 35 36 35 36 36 37 38 39 38 39 39 15 17 17 18 40 40 17 19 19 41 42 43 42 43 43 44 45 46 45 46 46 20 22 22 23 47 47 22 24 24 48 49 50 49 50 50 57 58 58 54 55 56 55 56 56 52 62 63 62 63 63 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">117.3926 111.3438 99.6702 111.0454 108.4357 107.9634 108.1425 111.6801 108.0262 110.9927 106.3748 111.4036 108.8469 105.8996 111.8119 107.1745 112.0127 110.8053 124.342 126.0338 108.8289 125.6913 125.4864 108.7262 124.4054 126.6467 108.9145 124.9602 126.264 108.7545 127.2114 124.1641 108.5359 129.7386 121.3124 108.7422 111.0996 109.4434 111.5414 108.8632 107.435 108.3717 123.7193 108.2554 128.0217 105.7613 127.0312 127.2027 108.4257 122.771 128.801 109.8418 111.3251 110.9551 108.3091 108.6604 107.6568 109.3821 111.4253 111.471 108.6678 108.5464 107.2547 123.9758 108.2447 127.779 105.7838 127.1219 127.0943 108.2895 124.1269 127.5821 111.433 109.3294 111.5136 108.6788 107.2548 108.538 109.6983 111.108 111.3131 108.6551 108.3576 107.6169 123.0082 108.5824 128.4088 105.6135 127.2693 127.1169 108.5132 122.6425 128.8433 109.8303 110.9326 111.1784 109.0027 108.7245 107.0919 115.7185 116.1102 118.7847 110.4136 109.4743 113.4432 107.8443 107.8736 107.604 104.9191 104.9997 103.5192 116.02 113.157 112.6854 109.5836 109.915 113.7399 107.5154 107.9981 107.8833</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">A121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">57</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">159.9252</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="158">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">9 9 25 25 26 26 4 4 25 25 26 26 4 4 4 9 9 9 25 25 25 6 6 27 27 28 28 5 5 27 27 28 28 8 8 29 29 51 51 7 7 29 29 51 51 1 1 11 11 1 1 5 5 2 2 4 4 2 2 16 16 2 2 7 7 3 3 6 6 3 3 21 21 3 3 9 9 1 1 8 8 30 30 31 31 32 32 4 4 10 10 11 11 33 33 5 5 5 12 12 12 37 37 38 38 39 39 6 6 15 15 16 16 40 40 7 7 7 17 17 17 44 44 45 45 46 46 8 8 20 20 21 21 47 47 9 9 9 22 22 22 57 57 57 58 58 58 53 53 53 58 58 58 53 53 53 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">4 4 4 4 4 4 9 9 9 9 9 9 57 57 57 57 57 57 57 57 57 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 16 16 16 16 18 18 18 18 9 9 9 9 21 21 21 21 23 23 23 23 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 53 53 53 53 53 53 57 57 57 57 57 57 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">5 11 5 11 5 11 8 23 8 23 8 23 52 62 63 52 62 63 52 62 63 4 13 4 13 4 13 7 16 7 16 7 16 6 18 6 18 6 18 9 21 9 21 9 21 2 13 2 13 10 12 10 12 12 14 12 14 3 18 3 18 15 17 15 17 17 19 17 19 1 23 1 23 20 22 20 22 22 24 22 24 4 12 4 12 4 12 13 33 13 33 5 14 5 14 34 35 36 34 35 36 6 17 6 17 6 17 18 40 18 40 7 19 7 19 41 42 43 41 42 43 8 22 8 22 8 22 23 47 23 47 9 24 9 24 48 49 50 48 49 50 54 55 56 54 55 56 26 62 63 26 62 63 59 60 61 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">-56.7191 134.6516 173.7326 5.1033 59.9994 -108.6298 -13.8582 160.2956 115.8298 -70.0164 -125.7072 48.4466 31.3803 152.4321 -84.0127 151.3732 -87.5749 35.9802 -80.8787 40.1732 163.7283 106.3655 -69.6629 -16.0431 167.9285 -138.8874 45.0842 -53.0562 124.6044 69.7719 -112.5675 -168.8854 8.7751 -53.4194 124.7088 -168.3585 9.7698 70.8576 -111.0142 109.493 -74.3286 -136.3977 39.7807 -14.6653 161.5131 12.806 -170.6079 -176.8916 -0.3056 -10.5497 170.0933 179.354 -0.0029 177.0877 -2.4052 0.4929 -179.0 -4.7758 176.818 177.2082 -1.1981 3.2247 -177.0078 -178.8155 0.952 -177.419 2.9937 0.9611 -178.6263 -9.7474 175.5252 173.5871 -1.1403 4.0508 -175.6895 -179.1585 1.1011 -174.5257 5.1286 0.7299 -179.6159 -52.0872 127.1375 -172.3332 6.8915 67.7534 -113.0218 0.2959 179.5407 -179.0252 0.2196 -0.4821 178.9708 -179.7252 -0.2723 -177.4738 62.5667 -57.3126 3.1435 -116.816 123.3047 177.441 -2.2797 57.2722 -122.4484 -62.5127 117.7667 -0.3555 179.6234 179.4005 -0.6205 -0.3721 179.1969 179.6489 -0.7821 57.0073 177.1601 -62.8118 -122.4983 -2.3455 117.6826 179.0886 -1.2255 -60.7529 118.9331 59.1706 -121.1435 -0.6409 179.5234 179.637 -0.1988 -0.0561 -179.6823 179.78 0.1538 178.8262 -60.6072 58.4491 -1.5947 118.9719 -121.9719 -163.0531 -44.4716 75.7264 50.7167 169.2982 -70.5038 81.245 -34.1032 -166.6018 -133.4706 111.1813 -21.3174 -170.8749 -52.9283 68.1453 43.9728 161.9194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0690969214</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">C18H35B3N7(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="B"
                                 id="a1"
                                 x3="-1.24968"
                                 y3="1.347927"
                                 z3="0.992972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
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                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,24,15,20,19,12,22,17,11,13,23,16,21,18,1,2,3,4,5,9,6,8,7;57,53,58,52;26/E:(1,3)(2,5)(4,6)(7,8)(10,12)(11,14)(13,15)(17,18)(19,21)(20,23)(22,24);(2,3);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4;1.3;/rA:63nBB4B4NNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHH0HHHHHHHHHHHHHHHHHHHHHHHHHNCHHHC3CHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;s3;;s52;s53;s53;s53;s52;s52;s58;s58;s58;s57;s57;/rC:-1.2497,1.3479,.993;.1808,-.5458,-1.1348;1.8797,.663,1.3;-.979,-.1791,1.1495;-.6275,-.9966,.1222;1.7233,-.8042,-.8394;2.3495,-.4549,.3191;1.269,1.835,.4987;-.0415,2.1586,.4203;-1.9411,-.3711,3.4493;-1.4363,-.9302,2.1618;-1.3535,-2.2736,1.7887;-.8325,-2.2748,.5009;-.5037,-3.4459,-.3632;2.1506,-2.293,-2.8119;2.4885,-1.7161,-1.4763;3.6149,-1.9709,-.6993;3.4901,-1.1607,.4293;4.4391,-1.0144,1.5704;3.4553,2.6068,-.4138;1.975,2.7016,-.2575;1.0908,3.6236,-.805;-.1755,3.2448,-.3529;-1.4996,3.8659,-.6464;-1.5724,1.8096,2.0721;-2.6005,1.2688,-.1219;-.0521,.6031,-1.4186;-.1132,-1.2865,-2.0508;2.8663,1.0814,1.8666;-1.2129,.3232,3.8916;-2.1238,-1.1912,4.1566;-2.8803,.1828,3.3044;-1.6395,-3.1371,2.3831;-.915,-4.3609,.0827;.5855,-3.5738,-.4618;-.9196,-3.326,-1.3733;2.9952,-2.8946,-3.1735;1.9421,-1.5022,-3.5459;1.2597,-2.936,-2.7672;4.4367,-2.6418,-.9353;3.9847,-1.3504,2.5147;5.3391,-1.6145,1.3829;4.7326,.0357,1.7121;3.8296,3.4759,-.97;3.9554,2.5685,.5646;3.7375,1.6951,-.9634;1.3319,4.4631,-1.4513;-1.3576,4.8016,-1.2028;-2.1183,3.1834,-1.2457;-2.0529,4.083,.2789;1.1011,.2264,2.1105;-4.1565,-.2402,-.8699;-5.4494,-.5663,-.3183;-5.4258,-1.5698,.1356;-5.7185,.1528,.4702;-6.2613,-.5569,-1.0771;-3.9071,1.0681,-1.2557;-3.5319,-1.2678,-1.6633;-2.4986,-.9691,-1.893;-3.4922,-2.2121,-1.0963;-4.0605,-1.4597,-2.6228;-4.3785,1.8332,-.6364;-3.9612,1.2838,-2.3349;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2306534 0.1568899 0.1259787</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">2.2487 -2.3734 -0.6102</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3260</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.6741 -157.0336 -170.2810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3435 -6.5062 -3.7360</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3221 4.9626 -8.2848 0.3435 -6.5062 -3.7360</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">46.6815 -4.5809 2.9789 6.1485 -17.7775 6.7362 -5.0601 -20.8233 -25.0286 4.0416</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6934.9813 -4106.5188 -2190.3397 -43.4294 -21.7835 24.5619 -91.5804 -76.7228 -22.9710 -1822.8621 -1547.4227 -1060.9639 -11.5548 -53.2923 -8.5577</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">C18H35B3N7(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="B"
                                 id="a1"
                                 x3="-1.3598"
                                 y3="1.494007"
                                 z3="0.513604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a2"
                                 x3="0.118124"
                                 y3="-0.780696"
                                 z3="-1.050853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a3"
                                 x3="1.694656"
                                 y3="0.556177"
                                 z3="1.330342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.323718"
                                 y3="0.036344"
                                 z3="0.94079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.787686"
                                 y3="-0.962989"
                                 z3="0.201619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.599109"
                                 y3="-1.141208"
                                 z3="-0.64281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.256922"
                                 y3="-0.597859"
                                 z3="0.408985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.256147"
                                 y3="1.754813"
                                 z3="0.427528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H27B3N6.C3H8N/c1-10-7-11(2)20-17-22-13(4)9-15(6)24(22)18-23-14(5)8-12(3)21(23)16-19(10)20;1-4(2)3/h7-9H,16-18H2,1-6H3;1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,24,15,20,19,12,22,17,11,13,23,16,21,18,1,2,3,4,5,9,6,8,7;57,53,58,52/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21,22,23,24);(2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.4,18.4;1.3/rA:63nB4B4B4NNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHNCHHHC3CHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;s3;;s52;s53;s53;s53;s52;s52;s58;s58;s58;s57;s57;/rC:-1.3598,1.494,.5136;.1181,-.7807,-1.0509;1.6947,.5562,1.3303;-1.3237,.0363,.9408;-.7877,-.963,.2016;1.5991,-1.1412,-.6428;2.2569,-.5979,.409;1.2561,1.7548,.4275;-.0093,2.1703,.1739;-2.6957,.3055,3.0137;-1.9886,-.5003,1.9786;-1.874,-1.8878,1.9004;-1.1048,-2.1398,.7716;-.6527,-3.4497,.223;2.012,-2.8328,-2.444;2.3951,-2.0489,-1.2326;3.5934,-2.1045,-.5237;3.4662,-1.1775,.5088;4.4645,-.8549,1.571;3.5954,2.4331,-.1229;2.1149,2.601,-.178;1.3827,3.5948,-.8133;.0442,3.2896,-.5682;-1.1772,4.0151,-1.0177;-2.0004,2.1675,1.2944;-2.1183,1.3728,-.688;.0515,.342,-1.4898;-.2187,-1.6036,-1.8824;2.6354,.9362,1.9994;-2.0325,1.0713,3.4402;-3.0389,-.3558,3.8201;-3.5703,.8235,2.5944;-2.2897,-2.6185,2.5886;-1.0677,-4.2685,.8242;.4446,-3.5322,.2371;-.9834,-3.5752,-.8185;2.8541,-3.4676,-2.7484;1.7481,-2.1731,-3.2819;1.1421,-3.4757,-2.2488;4.45,-2.7396,-.7324;4.046,-1.0082,2.575;5.3425,-1.5032,1.4533;4.7928,.1922,1.511;4.0798,3.2304,-.7006;3.9608,2.4777,.9136;3.9038,1.4643,-.5433;1.7697,4.4338,-1.3848;-.8911,4.907,-1.5898;-1.8062,3.3715,-1.6489;-1.7919,4.3275,-.1606;.7955,.1687,2.036;-3.5866,-.342,-1.0126;-4.7321,.0023,-.2213;-4.9614,-.804,.4945;-4.5185,.9152,.356;-5.648,.193,-.8266;-2.9679,.7286,-1.6926;-3.6162,-1.6357,-1.6396;-2.6312,-1.8557,-2.0782;-3.8254,-2.4137,-.886;-4.3794,-1.7261,-2.445;-3.6413,1.5282,-2.0533;-2.2558,.3993,-2.457;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2344728 0.1687251 0.1293770</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 591 591 591 591 591 MxSgAt= 63 MxSgA2= 63.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 592 592 592 592 592 MxSgAt= 63 MxSgA2= 63.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7688</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    63.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     64 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">19069 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 3145728000 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">188 vectors produced by pass 0 Test12= 9.59D-14 1.00D-09 XBig12= 1.66D-01 6.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 1 Test12= 9.59D-14 1.00D-09 XBig12= 1.47D-02 2.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 2 Test12= 9.59D-14 1.00D-09 XBig12= 4.61D-04 3.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 3 Test12= 9.59D-14 1.00D-09 XBig12= 9.23D-06 4.19D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 4 Test12= 9.59D-14 1.00D-09 XBig12= 1.36D-07 2.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 5 Test12= 9.59D-14 1.00D-09 XBig12= 1.28D-09 2.69D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">181 vectors produced by pass 6 Test12= 9.59D-14 1.00D-09 XBig12= 1.07D-11 2.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 7 Test12= 9.59D-14 1.00D-09 XBig12= 8.15D-14 1.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 8 Test12= 9.59D-14 1.00D-09 XBig12= 9.78D-16 2.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 9 Test12= 9.59D-14 1.00D-09 XBig12= 4.66D-15 3.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 10 Test12= 9.59D-14 1.00D-09 XBig12= 6.38D-15 3.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 11 Test12= 9.59D-14 1.00D-09 XBig12= 2.74D-15 2.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.55D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1397 with 192 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">320.627 -8.646 310.975 7.599 -0.799 310.967</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="63">B B B N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H N C H H H C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="63">11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 1 1 1 13 13 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">0.12104 -0.00015 -0.00005 -0.01864 0.00599 0.00011 -0.00017 0.01068 -0.00216 -0.00142 0.00764 -0.00262 0.00384 -0.00116 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00007 0.00216 -0.00140 0.00675 -0.00155 -0.00059 -0.03574 -0.00003 0.00008 -0.00005 0.00024 0.00010 0.00073 0.00006 0.00002 0.00055 0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00024 0.00025 0.00003 0.00003 0.00008 0.00056 0.00000 0.05175 0.04485 -0.00038 0.00185 0.00200 0.31186 -0.00515 0.00013 0.00155 0.00271 -0.00933 0.00263</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">173.60871 -0.22131 -0.07224 -6.02122 1.93528 0.03536 -0.05403 3.45048 -0.69889 -1.59535 8.58381 -2.94163 4.31930 -1.30763 0.01992 -0.00714 -0.01167 -0.00210 -0.00663 -0.07478 2.42941 -1.57630 7.58339 -1.74052 -2.64597 -159.74316 -0.14441 0.33890 -0.21515 1.07762 0.42475 3.25443 0.25652 0.06750 2.44369 1.88287 0.00484 -0.00174 0.00628 -0.00487 -0.00266 -0.00423 -0.00277 0.04360 1.06435 1.11682 0.15565 0.11947 0.36084 2.51891 0.01835 16.72071 50.41987 -1.71401 8.27158 8.95390 350.58523 -5.79391 0.59093 6.91994 12.10479 -41.70649 11.76835</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">61.94791 -0.07897 -0.02578 -2.14852 0.69055 0.01262 -0.01928 1.23122 -0.24938 -0.56926 3.06292 -1.04965 1.54123 -0.46659 0.00711 -0.00255 -0.00416 -0.00075 -0.00237 -0.02668 0.86687 -0.56246 2.70594 -0.62106 -0.94415 -57.00033 -0.05153 0.12093 -0.07677 0.38452 0.15156 1.16126 0.09153 0.02409 0.87197 0.67185 0.00173 -0.00062 0.00224 -0.00174 -0.00095 -0.00151 -0.00099 0.01556 0.37979 0.39851 0.05554 0.04263 0.12876 0.89881 0.00655 5.96636 17.99106 -0.61160 2.95151 3.19497 125.09753 -2.06741 0.21086 2.46920 4.31929 -14.88191 4.19924</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">57.90963 -0.07382 -0.02410 -2.00846 0.64554 0.01179 -0.01802 1.15095 -0.23313 -0.53215 2.86325 -0.98122 1.44076 -0.43618 0.00664 -0.00238 -0.00389 -0.00070 -0.00221 -0.02494 0.81036 -0.52580 2.52955 -0.58058 -0.88260 -53.28458 -0.04817 0.11304 -0.07177 0.35946 0.14168 1.08556 0.08557 0.02252 0.81513 0.62806 0.00162 -0.00058 0.00209 -0.00162 -0.00089 -0.00141 -0.00092 0.01454 0.35503 0.37253 0.05192 0.03985 0.12036 0.84022 0.00612 5.57743 16.81826 -0.57173 2.75910 2.98670 116.94264 -1.93264 0.19711 2.30824 4.03772 -13.91179 3.92550</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="63">0.037260 0.001861 0.002092 -0.030295 0.010367 0.001361 0.001240 0.011057 0.008479 -0.001050 0.035187 -0.004755 0.020414 -0.000127 0.000376 0.000628 0.000516 0.000677 0.000483 0.001296 -0.005069 0.003493 -0.005329 -0.002770 -0.003324 0.021172 0.003339 0.000899 0.001128 -0.001633 -0.000868 -0.001160 -0.000899 -0.000505 0.000113 -0.000390 0.000245 0.000399 0.000220 0.000338 0.000414 0.000336 0.000507 0.000719 0.000926 0.000942 0.000580 -0.000888 -0.000777 -0.002046 0.001728 0.032002 0.014438 -0.000350 0.002370 0.006449 0.655445 -0.007705 -0.001963 -0.003128 -0.003705 0.013011 -0.004740</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="63">-0.078347 -0.000610 -0.001003 0.022086 -0.000609 -0.000461 -0.000477 -0.006470 0.002817 -0.000753 -0.020551 0.003364 -0.012917 0.000831 -0.000138 -0.000170 -0.000163 -0.000236 -0.000218 -0.000706 -0.003185 -0.000607 0.006661 0.002780 -0.009138 -0.045935 -0.002816 -0.000215 -0.000659 -0.000979 -0.000633 -0.001610 0.000681 0.001286 0.000479 0.000992 -0.000082 -0.000273 0.000020 -0.000098 -0.000201 -0.000141 -0.000259 -0.000307 -0.000476 -0.000456 0.000023 0.002161 0.004852 0.004401 -0.000806 -0.122562 -0.006568 0.002465 -0.004807 -0.002088 -0.354223 0.011849 0.005742 0.006529 0.004013 -0.000976 -0.042703</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="63">0.041087 -0.001251 -0.001090 0.008208 -0.009757 -0.000900 -0.000764 -0.004586 -0.011296 0.001803 -0.014637 0.001391 -0.007497 -0.000704 -0.000239 -0.000458 -0.000353 -0.000441 -0.000265 -0.000589 0.008254 -0.002887 -0.001332 -0.000011 0.012462 0.024763 -0.000523 -0.000684 -0.000469 0.002613 0.001501 0.002770 0.000218 -0.000781 -0.000592 -0.000601 -0.000164 -0.000126 -0.000240 -0.000240 -0.000212 -0.000195 -0.000248 -0.000411 -0.000449 -0.000486 -0.000604 -0.001273 -0.004075 -0.002355 -0.000922 0.090560 -0.007870 -0.002115 0.002437 -0.004361 -0.301222 -0.004144 -0.003779 -0.003401 -0.000309 -0.012036 0.047443</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="63">-0.012839 -0.002119 -0.000569 -0.008567 -0.013674 -0.000745 -0.000598 -0.006363 -0.000076 0.000199 0.002222 0.000990 -0.004804 -0.001127 -0.000486 -0.000552 -0.000386 -0.000407 -0.000225 0.000182 0.001090 0.001861 0.008957 0.002375 -0.003728 0.009520 -0.001241 -0.001729 -0.000083 -0.000098 0.000048 0.000298 -0.000314 -0.000647 -0.001030 -0.001152 -0.000335 -0.000422 -0.000624 -0.000281 -0.000252 -0.000179 -0.000126 0.000449 0.000214 0.000016 0.000925 0.001412 0.006610 0.000729 -0.001217 0.011825 0.018094 0.004486 0.000597 0.005268 0.087486 0.000579 -0.006770 -0.001751 0.000824 -0.027412 0.002288</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="63">0.117152 -0.000979 0.000658 -0.023436 0.000729 -0.000482 0.000066 -0.009892 -0.000440 0.000014 0.021781 -0.001156 0.016720 0.000011 -0.000384 -0.000284 -0.000081 0.000088 0.000177 -0.000257 0.000182 0.000088 0.003199 0.001242 0.000707 0.070280 -0.002381 -0.000964 0.000590 0.000631 -0.000058 -0.000822 0.000233 0.000164 -0.000145 -0.000135 -0.000250 -0.000518 -0.000389 -0.000062 0.000276 0.000101 0.000195 -0.000233 0.000228 -0.000250 -0.000229 0.000036 0.001642 0.000538 0.001535 0.187800 -0.022061 -0.002269 -0.007812 0.000630 0.248029 -0.001661 -0.003135 0.000456 0.000408 -0.017693 0.004417</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="63">-0.011454 0.000886 -0.000186 -0.001572 -0.002722 0.000164 -0.000139 -0.000021 -0.007427 -0.001637 -0.000845 -0.000161 -0.001677 0.000253 0.000239 0.000161 0.000049 -0.000026 -0.000056 0.000049 0.007853 -0.002798 0.010570 -0.000023 0.008002 0.008070 0.001128 0.000856 -0.000116 -0.000810 -0.001082 -0.001126 -0.000987 0.000068 0.000275 0.000635 0.000163 0.000272 0.000338 0.000034 -0.000099 -0.000034 -0.000043 -0.000080 0.000001 0.000048 -0.000473 -0.000797 -0.001568 0.000641 -0.000704 0.012361 -0.010295 -0.004408 -0.000234 -0.000910 0.029762 0.005754 0.004798 0.000962 0.005253 0.038014 -0.017781</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">0.3706 0.8874 -0.2743 -0.6108 0.4553 0.6478 0.6997 -0.0726 0.7107</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0802 -0.0774 0.1576</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.726 -13.256 26.982</vector3>
                     <vector3 dictRef="g:coupling.g">-4.898 -4.73 9.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.579 -4.422 9.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.2951 0.7884 -0.5397 0.4756 0.3686 0.7987 0.8287 -0.4924 -0.2662</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0014 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.244 0.588</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.087 0.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.081 0.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">-0.1041 0.4271 0.8982 0.2411 0.887 -0.3939 0.9649 -0.1755 0.1953</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.215 -0.184 0.399</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.066 0.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.061 0.133</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.8985 0.1294 0.4195 -0.3372 -0.4086 0.8482 -0.2812 0.9035 0.3234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0425 0.0183 0.0242</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.638 0.705 0.933</vector3>
                     <vector3 dictRef="g:coupling.g">-0.584 0.252 0.333</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.546 0.235 0.311</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.3531 0.6084 0.7107 -0.4436 -0.5599 0.6998 0.8237 -0.5624 0.0722</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0117 -0.008 0.0198</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.452 -0.31 0.762</vector3>
                     <vector3 dictRef="g:coupling.g">-0.161 -0.111 0.272</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 -0.103 0.254</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.1884 -0.0376 0.9814 0.3302 0.9435 -0.0272 0.9249 -0.3292 -0.1902</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.039 -0.028 0.067</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.01 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.009 0.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">0.1243 0.5257 0.8415 0.2789 0.7954 -0.5381 0.9522 -0.3016 0.0478</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.032 -0.023 0.055</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.008 0.02</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.008 0.018</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.4589 0.5903 0.664 -0.0791 0.7716 -0.6312 0.8849 -0.2371 -0.4008</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 -0.0058 0.0172</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.224 0.665</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.08 0.237</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.075 0.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.0189 0.3943 0.9188 -0.0414 0.9185 -0.3933 0.999 0.0306 -0.0337</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 0.006 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.559 0.231 0.328</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 0.083 0.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 0.077 0.109</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">-0.3134 0.8558 0.4116 0.9494 0.2731 0.1552 -0.0204 -0.4394 0.8981</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.216 -0.133 0.349</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.047 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.044 0.117</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">-0.3236 0.4602 0.8268 0.1384 0.8874 -0.4397 0.936 0.0279 0.3508</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0236 -0.0198 0.0434</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.171 -2.655 5.826</vector3>
                     <vector3 dictRef="g:coupling.g">-1.132 -0.947 2.079</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.058 -0.886 1.943</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.9787 -0.1116 0.1722 -0.1521 0.1689 0.9738 0.1378 0.9793 -0.1483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 0.0015 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.681 0.207 0.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 0.074 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.227 0.069 0.158</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">-0.4363 -0.2556 0.8627 -0.0034 0.9593 0.2825 0.8998 -0.1203 0.4194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0155 -0.0134 0.0289</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.074 -1.797 3.872</vector3>
                     <vector3 dictRef="g:coupling.g">-0.74 -0.641 1.381</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.692 -0.6 1.291</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">0.6873 0.505 -0.5221 0.4803 0.2233 0.8482 -0.5449 0.8337 0.0891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -6.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.085 0.214</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.03 0.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.028 0.071</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.2596 0.8267 -0.4992 0.5545 0.2956 0.7779 0.7907 -0.4788 -0.3816</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.057 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.02 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.019 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">0.1217 -0.2399 0.9631 0.4824 0.8623 0.1538 0.8674 -0.4459 -0.2207</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.072 -0.06 0.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.022 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.02 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.073 -0.3618 0.9294 0.4147 0.8365 0.3583 0.907 -0.4115 -0.0889</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 -0.045 0.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 -0.016 0.033</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.015 0.031</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">-0.1062 -0.08 0.9911 0.3462 0.9314 0.1123 0.9321 -0.355 0.0712</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.06 -0.052 0.113</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.019 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.017 0.038</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">-0.1564 0.2097 0.9652 0.311 0.938 -0.1534 0.9375 -0.2762 0.2119</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.041 -0.038 0.079</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.014 0.028</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.013 0.026</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">-0.1347 0.8807 -0.4542 0.0752 0.4661 0.8815 0.988 0.0846 -0.129</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.079 0.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.028 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.026 0.06</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">-0.3453 0.8416 -0.4153 0.9377 0.2915 -0.1889 0.0379 0.4547 0.8898</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0048 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.007 -0.64 1.647</vector3>
                     <vector3 dictRef="g:coupling.g">-0.359 -0.228 0.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.336 -0.213 0.549</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">-0.1367 0.5798 0.8032 -0.4262 0.6975 -0.576 0.8943 0.421 -0.1518</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 6.0E-4 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.66 0.076 0.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 0.027 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 0.025 0.195</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">0.6882 -0.5941 0.4164 -0.6217 -0.1871 0.7606 0.3739 0.7824 0.4981</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0111 -0.0065 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.493 -0.879 2.371</vector3>
                     <vector3 dictRef="g:coupling.g">-0.533 -0.314 0.846</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.498 -0.293 0.791</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.9046 -0.3181 -0.2838 0.226 -0.2067 0.952 0.3615 0.9253 0.1151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 3.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.536 0.039 0.497</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 0.014 0.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 0.013 0.166</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">0.3558 0.8894 -0.287 0.9341 -0.3294 0.1375 -0.0278 0.317 0.948</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 -0.0019 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.049 -1.017 8.066</vector3>
                     <vector3 dictRef="g:coupling.g">-2.515 -0.363 2.878</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.351 -0.339 2.69</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">-0.5777 0.6584 0.4825 0.4267 0.7475 -0.5091 0.6958 0.0882 0.7128</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0484 -0.046 0.0944</vector3>
                     <vector3 dictRef="g:coupling.mhz">-25.81 -24.541 50.351</vector3>
                     <vector3 dictRef="g:coupling.g">-9.21 -8.757 17.967</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.609 -8.186 16.795</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.0557 0.9405 -0.3352 0.4782 0.2695 0.8359 0.8765 -0.2068 -0.4348</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0015 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.756 -0.812 2.568</vector3>
                     <vector3 dictRef="g:coupling.g">-0.627 -0.29 0.916</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.586 -0.271 0.857</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.4702 0.8275 -0.307 0.4687 0.0606 0.8813 0.7478 -0.5582 -0.3593</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.808 -0.607 1.415</vector3>
                     <vector3 dictRef="g:coupling.g">-0.288 -0.217 0.505</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.27 -0.202 0.472</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">-0.182 0.7112 0.679 0.2629 0.7006 -0.6633 0.9475 -0.0578 0.3145</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.399 -0.31 0.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.142 -0.11 0.253</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.103 0.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.9882 -0.0329 -0.1498 0.0629 0.9778 0.2 0.1399 -0.207 0.9683</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0012 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.921 -0.614 1.535</vector3>
                     <vector3 dictRef="g:coupling.g">-0.329 -0.219 0.548</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.307 -0.205 0.512</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">-0.101 0.9187 0.3818 0.9946 0.0834 0.0623 -0.0254 -0.386 0.9222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.58 -0.463 1.043</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.165 0.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.154 0.348</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">-0.1627 0.9653 0.2041 0.9672 0.1152 0.2263 -0.1949 -0.2343 0.9524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0013 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.013 -0.703 1.715</vector3>
                     <vector3 dictRef="g:coupling.g">-0.361 -0.251 0.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.338 -0.234 0.572</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">0.9868 0.1438 -0.0747 -0.0302 0.6163 0.7869 -0.1592 0.7743 -0.6125</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.301 0.814</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.107 0.291</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.1 0.272</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">-0.6063 -0.2007 0.7695 0.7335 0.2328 0.6386 -0.3073 0.9516 0.0061</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.495 -0.303 0.798</vector3>
                     <vector3 dictRef="g:coupling.g">-0.177 -0.108 0.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.101 0.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.6596 0.6296 -0.4106 0.4079 0.1589 0.8991 -0.6313 0.7605 0.152</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 -0.325 0.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.116 0.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.108 0.247</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.7298 0.5252 -0.4377 0.504 0.0194 0.8635 -0.462 0.8508 0.2506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.355 0.963</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.127 0.344</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.118 0.321</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.3219 0.8415 -0.4339 0.5295 0.2199 0.8193 0.7848 -0.4935 -0.3748</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.15 0.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.054 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.05 0.102</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">0.2011 0.8987 -0.3897 0.5867 0.2081 0.7826 0.7844 -0.386 -0.4855</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.236 0.495</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.084 0.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.079 0.165</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">0.621 0.7796 -0.0809 0.3537 -0.1866 0.9166 0.6995 -0.5978 -0.3916</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.273 -0.245 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.098 -0.087 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.082 0.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.0212 -0.2575 0.966 0.4485 0.8611 0.2394 0.8935 -0.4384 -0.0973</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.132 -0.125 0.257</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.045 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.042 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.3165 0.1129 0.9418 0.3366 0.9417 2.0E-4 0.8869 -0.317 0.3361</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.169 -0.156 0.325</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.055 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.052 0.108</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.1551 0.0815 0.9845 0.3206 0.9468 -0.0279 0.9344 -0.3113 0.173</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.114 -0.107 0.221</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.038 0.079</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.036 0.074</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">-0.1354 0.4759 0.869 0.2489 0.8653 -0.4351 0.959 -0.1574 0.2356</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.161 -0.146 0.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.052 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.049 0.102</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">-0.3852 0.8762 -0.2896 0.058 0.3362 0.94 0.921 0.3453 -0.1803</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.242 0.498</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.086 0.178</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.081 0.166</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.2062 0.7975 0.5669 -0.0427 -0.5862 0.8091 0.9776 0.1427 0.1549</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.283 -0.247 0.53</vector3>
                     <vector3 dictRef="g:coupling.g">-0.101 -0.088 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.082 0.177</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">0.1517 -0.4538 0.8781 0.0713 0.8911 0.4482 0.9859 0.0054 -0.1675</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.295 -0.23 0.525</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.082 0.187</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.077 0.175</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">-0.2766 0.6303 0.7254 0.583 -0.49 0.6481 0.7639 0.6022 -0.2319</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.495 -0.241 0.736</vector3>
                     <vector3 dictRef="g:coupling.g">-0.177 -0.086 0.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.08 0.245</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">-0.6385 0.3688 0.6755 0.6871 -0.1224 0.7162 0.3468 0.9214 -0.1753</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0011 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.929 -0.588 1.517</vector3>
                     <vector3 dictRef="g:coupling.g">-0.332 -0.21 0.541</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.31 -0.196 0.506</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.6459 -0.4455 -0.62 0.5324 -0.3192 0.784 0.5472 0.8364 -0.031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0023 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.688 -1.239 4.927</vector3>
                     <vector3 dictRef="g:coupling.g">-1.316 -0.442 1.758</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.23 -0.413 1.643</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">-0.5935 -0.0117 0.8048 0.7963 -0.1543 0.5849 0.1174 0.988 0.1009</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0018 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.473 -0.956 2.429</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.341 0.867</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.491 -0.319 0.81</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">-0.2912 0.3228 0.9006 0.4435 0.8796 -0.172 0.8477 -0.3493 0.3993</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.891 -0.684 1.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.318 -0.244 0.562</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.297 -0.228 0.526</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">0.7539 -0.1657 -0.6357 0.0968 0.9851 -0.142 0.6498 0.0455 0.7588</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1289 -0.1232 0.2521</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.973 -4.751 9.724</vector3>
                     <vector3 dictRef="g:coupling.g">-1.775 -1.695 3.47</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.659 -1.585 3.244</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.5604 -0.1133 0.8204 -0.2954 0.8981 0.3257 0.7738 0.4249 -0.4699</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0215 -0.0163 0.0378</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.887 -2.181 5.068</vector3>
                     <vector3 dictRef="g:coupling.g">-1.03 -0.778 1.808</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.963 -0.727 1.691</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.1893 0.5884 0.7861 0.8391 -0.3188 0.4407 0.51 0.7431 -0.4333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0032 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.597 -1.732 4.329</vector3>
                     <vector3 dictRef="g:coupling.g">-0.927 -0.618 1.545</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.866 -0.578 1.444</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">0.6716 -0.3557 0.65 0.2263 0.9338 0.2771 -0.7055 -0.039 0.7076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0047 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.938 -2.524 5.463</vector3>
                     <vector3 dictRef="g:coupling.g">-1.048 -0.901 1.949</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.98 -0.842 1.822</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">-0.3276 0.6683 0.6679 0.2778 -0.6075 0.7441 0.903 0.4294 0.0134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0034 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.977 -1.805 4.782</vector3>
                     <vector3 dictRef="g:coupling.g">-1.062 -0.644 1.706</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.993 -0.602 1.595</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">0.1069 0.7127 -0.6933 -0.2277 0.6963 0.6807 0.9679 0.0851 0.2367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3701 -0.3537 0.7238</vector3>
                     <vector3 dictRef="g:coupling.mhz">-49.658 -47.467 97.125</vector3>
                     <vector3 dictRef="g:coupling.g">-17.719 -16.938 34.657</vector3>
                     <vector3 dictRef="g:coupling.ten">-16.564 -15.833 32.397</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.8475 -0.1644 0.5047 -0.5308 -0.2589 0.807 0.002 0.9518 0.3067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0049 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.182 -0.657 1.839</vector3>
                     <vector3 dictRef="g:coupling.g">-0.422 -0.235 0.656</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.394 -0.219 0.613</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">0.739 0.1559 0.6555 -0.476 -0.5676 0.6717 -0.4768 0.8084 0.3452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0056 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.293 -2.994 6.288</vector3>
                     <vector3 dictRef="g:coupling.g">-1.175 -1.068 2.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.098 -0.999 2.097</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">-0.6758 -0.1766 0.7157 0.7178 0.063 0.6933 -0.1675 0.9823 0.0842</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0028 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.171 -1.516 3.687</vector3>
                     <vector3 dictRef="g:coupling.g">-0.775 -0.541 1.316</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.724 -0.506 1.23</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6304 -0.4728 0.6156 0.7721 0.2998 -0.5604 0.0804 0.8286 0.5541</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0037 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.094 -1.964 4.058</vector3>
                     <vector3 dictRef="g:coupling.g">-0.747 -0.701 1.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.699 -0.655 1.354</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.1008 -0.6822 0.7242 0.7931 0.3844 0.4725 -0.6007 0.622 0.5023</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0454 -0.0108 0.0562</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.214 -5.769 29.982</vector3>
                     <vector3 dictRef="g:coupling.g">-8.64 -2.058 10.698</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.077 -1.924 10.001</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">8.84715816e-01 -9.33783655e-01 -2.40077993e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="63">5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 1 1 1 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024187259 -0.011593234 -0.021151891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729855 0.003047833 -0.001618026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004225130 0.001167149 0.008427588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011871929 0.004768763 -0.010050610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006354221 -0.001267395 0.004688528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000903185 -0.006989063 0.005856651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370942 -0.006699878 -0.009287478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001162250 0.001461459 -0.004861360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006784905 -0.002869463 -0.003517332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152719 -0.000305253 -0.000437548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374013 -0.001084731 0.001353056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129772 0.001295651 -0.000348393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061665 0.001652786 -0.000477939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258992 0.000136383 0.000463395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174120 -0.000720282 0.000031669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819242 0.002737244 0.000113730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111008 0.000616457 -0.000406846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001719821 0.004812766 -0.002160997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000326008 -0.000565011 0.000503143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013114 -0.000001775 -0.000280296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002010714 -0.000535773 0.002639863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000767616 -0.000754734 0.000269068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790413 0.002083902 -0.000689155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255131 0.001088934 -0.000691389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003198755 -0.000292296 -0.003696323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043316310 0.013345366 0.021984814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000318614 0.000018748 -0.000428410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061884 -0.000131207 -0.000017466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002785209 0.000723817 0.000123683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137026 -0.000058517 -0.000132173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016095 0.000273735 -0.000212548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063196 -0.000048249 -0.000238059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096575 0.000152879 0.000013483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181931 0.000196673 0.000024408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078232 0.000304891 -0.000055435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143773 0.000230818 0.000183185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114309 0.000204667 0.000091937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010510 -0.000120704 0.000346771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235327 0.000112045 0.000288149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000151950 -0.000013233 0.000055543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206469 0.000401488 -0.000349895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374823 -0.000247660 0.000087404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000266308 -0.000583972 -0.000437904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191059 -0.000309941 -0.000122432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218632 0.000201624 -0.000208972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000334839 -0.000054221 0.000336005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113552 -0.000073695 0.000142868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000490665 0.000220914 0.000333800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000117423 -0.000770421 0.000471997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131705 -0.000393366 -0.000382904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460915 0.000858768 0.001767921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006108134 -0.013099214 0.000534436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001930008 0.000013657 0.000004307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000186614 0.000034000 0.000436431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047902 0.000419395 0.000035034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718872 -0.000315696 -0.000139346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000404419 0.003561708 0.013675960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100846 0.002973683 0.000481081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000565456 -0.000406080 -0.000007903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304494 -0.000394438 -0.000311943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077096 -0.000645155 -0.000445850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008054914 -0.000913716 -0.001038708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010824948 0.003140168 -0.001560374</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043316310</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005243846</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">0.7659</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7578</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7585</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7611</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7607</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7608</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7612</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7627</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7615</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7613</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7608</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7607</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7611</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7608</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7600</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7614</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7613</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7608</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7608</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</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">-1163.69649968223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.69650003238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.69650005578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.69650005638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.69650005677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.69650005679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1163.69650005681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1163.69650006</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">0.7609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.150483490363e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.511016828813e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.288622122943e+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=  3145004832 LenY=  3144650212</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">0.7609</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="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="63">B B B N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H N C H H H C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="63">11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 1 1 1 13 13 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">0.16952 -0.00050 -0.00016 -0.03572 0.01184 0.00085 0.00023 0.01627 -0.01232 -0.00170 0.01555 -0.00544 0.00687 -0.00194 0.00001 0.00001 -0.00004 0.00002 -0.00000 -0.00102 0.00603 -0.00439 0.01414 -0.00183 -0.00418 -0.02269 -0.00007 0.00010 -0.00007 0.00063 0.00021 0.00155 0.00019 0.00003 0.00094 0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00085 0.00069 0.00010 0.00029 0.00042 0.00147 0.00005 0.04073 -0.00284 0.00024 0.00046 0.00206 0.32980 0.02979 0.00108 -0.00046 0.00147 -0.00206 -0.00676</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">243.14725 -0.71268 -0.23303 -11.54051 3.82659 0.27472 0.07591 5.25678 -3.98167 -1.91393 17.47768 -6.12002 7.72526 -2.18564 0.01465 0.01392 -0.04022 0.02191 -0.00219 -1.14351 6.77948 -4.93946 15.89073 -2.05932 -18.67109 -101.41698 -0.31861 0.44764 -0.30870 2.81518 0.95209 6.92690 0.84707 0.12127 4.21544 4.37232 0.00905 -0.00450 -0.00042 -0.01345 -0.01533 -0.00690 -0.00011 0.23440 3.77944 3.07283 0.42588 1.28072 1.86033 6.55230 0.20559 13.16141 -3.19788 1.07066 2.04697 9.20327 370.76349 33.49457 4.81266 -2.03645 6.55113 -9.22773 -30.21621</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">86.76098 -0.25430 -0.08315 -4.11794 1.36542 0.09803 0.02709 1.87575 -1.42076 -0.68294 6.23647 -2.18377 2.75657 -0.77989 0.00523 0.00497 -0.01435 0.00782 -0.00078 -0.40803 2.41909 -1.76252 5.67021 -0.73482 -6.66231 -36.18810 -0.11369 0.15973 -0.11015 1.00453 0.33973 2.47169 0.30226 0.04327 1.50417 1.56015 0.00323 -0.00161 -0.00015 -0.00480 -0.00547 -0.00246 -0.00004 0.08364 1.34860 1.09646 0.15197 0.45699 0.66381 2.33803 0.07336 4.69632 -1.14108 0.38204 0.73041 3.28396 132.29763 11.95169 1.71728 -0.72666 2.33761 -3.29268 -10.78190</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">81.10519 -0.23772 -0.07773 -3.84950 1.27641 0.09164 0.02532 1.75347 -1.32814 -0.63842 5.82993 -2.04142 2.57687 -0.72905 0.00489 0.00464 -0.01342 0.00731 -0.00073 -0.38143 2.26139 -1.64763 5.30058 -0.68692 -6.22801 -33.82906 -0.10628 0.14932 -0.10297 0.93904 0.31758 2.31057 0.28255 0.04045 1.40612 1.45845 0.00302 -0.00150 -0.00014 -0.00449 -0.00511 -0.00230 -0.00004 0.07819 1.26068 1.02499 0.14206 0.42720 0.62054 2.18561 0.06858 4.39017 -1.06670 0.35714 0.68280 3.06988 123.67339 11.17259 1.60533 -0.67929 2.18522 -3.07804 -10.07904</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="63">-0.045954 0.002126 0.002096 -0.036052 0.024039 0.001816 0.001196 0.008648 0.030379 -0.000755 0.051944 -0.009845 0.020926 -0.000564 0.000312 0.000631 0.000572 0.000800 0.000538 0.001908 -0.018241 0.006806 -0.024665 -0.002592 -0.005302 -0.000881 0.005178 0.000497 0.001110 -0.002386 -0.000843 -0.000138 -0.001350 -0.000885 -0.000002 -0.000967 0.000209 0.000334 0.000084 0.000369 0.000432 0.000378 0.000591 0.001333 0.001310 0.001435 0.000723 -0.001204 -0.003851 -0.002530 0.001280 0.054606 0.005057 0.002002 0.003939 0.005621 -0.027335 -0.011365 -0.003141 -0.002782 -0.001599 0.000312 0.005669</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="63">-0.118158 0.000208 -0.000929 0.038909 -0.009831 -0.000345 0.000089 -0.005175 0.004983 -0.001336 -0.038880 0.008904 -0.022725 0.001425 0.000056 0.000080 -0.000112 -0.000204 -0.000218 -0.001065 -0.007724 -0.000783 0.009118 0.004752 -0.008297 -0.054416 -0.003136 0.000652 -0.000799 -0.001441 -0.001357 -0.002230 0.000756 0.001828 0.000907 0.001714 0.000035 -0.000105 0.000305 -0.000061 -0.000229 -0.000145 -0.000283 -0.000598 -0.000784 -0.000580 0.000072 0.002325 0.005395 0.005465 -0.000777 -0.089683 -0.003287 -0.002128 -0.005154 -0.002938 -0.135282 0.020539 0.005854 0.005617 0.003044 0.010469 -0.024929</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="63">0.164112 -0.002334 -0.001166 -0.002857 -0.014208 -0.001471 -0.001285 -0.003473 -0.035362 0.002091 -0.013064 0.000940 0.001800 -0.000861 -0.000368 -0.000711 -0.000459 -0.000596 -0.000320 -0.000843 0.025966 -0.006023 0.015547 -0.002161 0.013600 0.055297 -0.002041 -0.001149 -0.000311 0.003827 0.002200 0.002368 0.000594 -0.000943 -0.000905 -0.000747 -0.000245 -0.000228 -0.000389 -0.000308 -0.000203 -0.000233 -0.000308 -0.000735 -0.000525 -0.000855 -0.000796 -0.001121 -0.001545 -0.002936 -0.000503 0.035077 -0.001770 0.000126 0.001215 -0.002683 0.162617 -0.009174 -0.002712 -0.002835 -0.001445 -0.010781 0.019260</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="63">-0.002712 -0.003613 -0.000833 -0.008456 -0.020844 -0.001157 -0.000867 -0.019323 -0.004352 0.000406 0.014617 0.000520 -0.000612 -0.001214 -0.000700 -0.000849 -0.000534 -0.000598 -0.000296 0.000016 -0.000227 0.002934 0.012073 0.001407 -0.010437 0.041413 -0.003054 -0.002619 -0.000245 0.000135 0.000261 -0.000065 -0.000108 -0.000532 -0.001367 -0.001097 -0.000459 -0.000670 -0.000800 -0.000369 -0.000275 -0.000235 -0.000213 0.000632 0.000168 -0.000313 0.000950 0.000781 0.002315 -0.000120 -0.001302 -0.004271 0.003125 0.002615 -0.000414 0.001258 0.210810 -0.000370 -0.002629 0.002239 0.003959 -0.027957 -0.008495</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="63">0.142645 -0.000749 0.001244 -0.053564 0.017187 -0.000540 0.000421 -0.022996 -0.005489 -0.001686 0.052198 -0.009048 0.036270 0.000240 -0.000384 -0.000232 -0.000023 0.000245 0.000275 0.000099 -0.001725 0.002138 0.007174 -0.000808 -0.003814 0.102309 -0.003260 -0.000962 0.001028 -0.001039 -0.001227 -0.002474 -0.000357 0.000258 -0.000006 0.000007 -0.000244 -0.000567 -0.000342 -0.000040 0.000384 0.000159 0.000300 -0.000292 0.000707 -0.000137 -0.000052 0.000063 0.000848 0.000129 0.002092 0.135139 -0.005962 -0.003227 -0.006303 -0.002097 0.349454 -0.002084 -0.000799 0.000516 0.002261 0.028460 -0.021008</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="63">-0.000002 0.000839 -0.000579 -0.003891 -0.010788 0.000083 -0.000592 0.010761 -0.038456 -0.001325 0.005294 -0.000618 -0.000113 0.000007 0.000313 0.000202 0.000045 -0.000073 -0.000124 0.000107 0.025253 -0.006749 0.041225 -0.002311 0.013827 0.052040 0.002164 0.001166 -0.000384 0.000041 -0.000674 -0.000073 -0.000916 -0.000392 0.000030 0.000561 0.000207 0.000444 0.000386 0.000026 -0.000160 -0.000068 -0.000099 -0.000024 0.000010 0.000075 -0.000743 -0.001340 -0.004616 0.000369 -0.001280 -0.006604 -0.001373 -0.001665 0.000921 -0.000304 0.284448 0.006718 0.003486 -0.001275 0.003089 -0.006215 0.028148</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">0.6257 0.7143 -0.3135 -0.6364 0.6998 0.3244 0.4512 -0.0035 0.8924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1205 -0.1157 0.2362</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.637 -19.808 40.445</vector3>
                     <vector3 dictRef="g:coupling.g">-7.364 -7.068 14.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.884 -6.607 13.491</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.3939 0.663 -0.6365 0.4838 0.4393 0.757 0.7815 -0.6062 -0.1478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0023 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.47 -0.398 0.868</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.142 0.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.133 0.29</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">-0.1899 0.4398 0.8778 0.3674 0.8609 -0.3519 0.9105 -0.2557 0.325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.001 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.295 -0.179 0.475</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.064 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.06 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.8032 0.0789 0.5904 -0.5063 -0.4316 0.7466 -0.3137 0.8986 0.3067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0763 0.0357 0.0405</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.941 1.378 1.563</vector3>
                     <vector3 dictRef="g:coupling.g">-1.049 0.492 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.981 0.46 0.521</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">-0.0082 0.6251 0.7805 0.5382 0.6606 -0.5234 0.8428 -0.4158 0.3418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.023 -0.0183 0.0413</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.888 -0.704 1.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.317 -0.251 0.568</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.296 -0.235 0.531</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.196 0.1195 0.9733 0.3627 0.9133 -0.1851 0.9111 -0.3893 -0.1357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -8.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.061 -0.032 0.092</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.011 0.033</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.011 0.031</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.042 0.3269 0.9441 0.5368 0.8044 -0.2546 0.8427 -0.4961 0.2093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -3.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.012 0.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.004 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.004 0.023</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.6898 0.3874 0.6116 0.0769 0.8009 -0.5939 0.7199 -0.4567 -0.5227</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0226 -0.015 0.0376</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.871 -0.579 1.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.311 -0.207 0.517</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.291 -0.193 0.484</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.0774 0.5165 0.8528 0.2859 0.8079 -0.5153 0.9551 -0.2836 0.0851</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0592 0.028 0.0312</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.281 1.079 1.203</vector3>
                     <vector3 dictRef="g:coupling.g">-0.814 0.385 0.429</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.761 0.36 0.401</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.3555 0.8294 0.4309 0.8477 -0.4803 0.2251 -0.3937 -0.2853 0.8739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0014 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.192 0.441</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.069 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.064 0.147</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">-0.4485 0.6099 0.6533 0.2107 0.7825 -0.5859 0.8686 0.1251 0.4795</matrix>
                     <vector3 dictRef="g:coupling.au">-0.044 -0.0389 0.0829</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.899 -5.221 11.12</vector3>
                     <vector3 dictRef="g:coupling.g">-2.105 -1.863 3.968</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.968 -1.742 3.709</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.8696 -0.0062 0.4938 -0.4763 0.2535 0.8419 0.1304 0.9673 -0.2175</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 0.0059 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.011 0.788 1.223</vector3>
                     <vector3 dictRef="g:coupling.g">-0.718 0.281 0.436</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.671 0.263 0.408</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">-0.6088 -0.0823 0.7891 -0.0441 0.9966 0.0699 0.7921 -0.0077 0.6103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0262 -0.0227 0.0489</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.512 -3.047 6.559</vector3>
                     <vector3 dictRef="g:coupling.g">-1.253 -1.087 2.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.171 -1.016 2.188</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">0.7966 0.3614 -0.4846 0.4251 0.2351 0.8741 -0.4298 0.9023 -0.0337</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -7.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.169 -0.1 0.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.036 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.033 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.4603 0.0753 0.8846 0.5101 0.7931 -0.3329 0.7266 -0.6044 -0.3267</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.073 -0.071 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.024 0.048</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">0.0506 -0.1847 0.9815 0.6001 0.7912 0.1179 0.7984 -0.583 -0.1509</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.072 0.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.026 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.024 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.1587 -0.3507 0.9229 0.4544 0.804 0.3836 0.8765 -0.4803 -0.0317</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.053 0.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.018 0.039</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">-0.2248 -0.1465 0.9633 0.3784 0.8979 0.2249 0.8979 -0.4151 0.1464</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.064 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.023 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.021 0.05</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">-0.1597 0.3461 0.9245 0.3912 0.882 -0.2626 0.9063 -0.3198 0.2763</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.042 0.097</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.015 0.035</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.014 0.033</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">0.0076 0.9262 -0.3768 -0.0361 0.3769 0.9256 0.9993 0.0066 0.0363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.149 -0.108 0.257</vector3>
                     <vector3 dictRef="g:coupling.g">-0.053 -0.038 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.05 -0.036 0.086</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">-0.1957 0.8622 -0.4672 0.9803 0.1857 -0.0679 -0.0282 0.4713 0.8815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0214 -0.0182 0.0395</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.866 -2.438 5.304</vector3>
                     <vector3 dictRef="g:coupling.g">-1.023 -0.87 1.892</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.956 -0.813 1.769</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">-0.1867 0.5672 0.8021 -0.2798 0.752 -0.5969 0.9417 0.3358 -0.0183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 0.0035 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.515 0.467 1.048</vector3>
                     <vector3 dictRef="g:coupling.g">-0.541 0.167 0.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 0.156 0.35</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">-0.6015 0.6465 -0.4693 0.7816 0.3548 -0.513 0.1651 0.6754 0.7187</matrix>
                     <vector3 dictRef="g:coupling.au">-0.032 -0.0239 0.0559</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.3 -3.206 7.506</vector3>
                     <vector3 dictRef="g:coupling.g">-1.534 -1.144 2.678</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.434 -1.069 2.504</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.7094 0.0777 0.7005 0.6797 -0.3384 -0.6508 0.1865 0.9378 -0.2929</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0025 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 -0.338 0.772</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.121 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.113 0.258</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">0.5152 0.8108 -0.2779 0.807 -0.3497 0.4759 -0.2887 0.4694 0.8344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0197 -0.003 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.495 -1.616 12.11</vector3>
                     <vector3 dictRef="g:coupling.g">-3.745 -0.577 4.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.501 -0.539 4.04</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">0.8104 -0.3146 -0.4942 0.0882 0.8994 -0.4281 0.5792 0.3033 0.7567</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0793 -0.0751 0.1545</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.336 -40.082 82.418</vector3>
                     <vector3 dictRef="g:coupling.g">-15.106 -14.302 29.409</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.122 -13.37 27.492</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.0721 0.8288 -0.5548 0.4805 0.4586 0.7475 0.874 -0.3205 -0.3652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0028 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.588 -1.499 4.087</vector3>
                     <vector3 dictRef="g:coupling.g">-0.923 -0.535 1.458</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.863 -0.5 1.363</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.6475 0.7237 -0.2388 0.3808 -0.0358 0.924 -0.6601 0.6892 0.2988</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.108 -0.848 1.956</vector3>
                     <vector3 dictRef="g:coupling.g">-0.395 -0.303 0.698</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.283 0.653</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">-0.2339 0.7079 0.6665 0.4379 0.6887 -0.5778 0.8681 -0.1567 0.4711</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -6.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.576 -0.337 0.913</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 -0.12 0.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.192 -0.112 0.305</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.9795 -0.1226 0.1598 0.1216 0.9924 0.0164 -0.1606 0.0034 0.987</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0014 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.372 -0.759 2.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.49 -0.271 0.761</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.458 -0.253 0.711</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">-0.1512 0.9801 0.129 0.9322 0.0979 0.3484 -0.3288 -0.1729 0.9284</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.793 -0.68 1.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.283 -0.243 0.526</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 -0.227 0.491</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">0.1318 0.9875 0.0864 0.8417 -0.1575 0.5164 -0.5235 -0.0047 0.852</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.198 -0.877 2.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.427 -0.313 0.74</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.4 -0.292 0.692</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">0.9621 0.1433 0.2319 -0.2669 0.6686 0.6941 0.0556 0.7297 -0.6815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -2.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.775 -0.081 0.856</vector3>
                     <vector3 dictRef="g:coupling.g">-0.277 -0.029 0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.258 -0.027 0.285</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">-0.6926 -0.0287 0.7208 0.6951 0.2404 0.6775 -0.1927 0.9703 -0.1465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.627 -0.436 1.063</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.156 0.379</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.145 0.355</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.8017 0.5801 -0.144 0.1225 0.0763 0.9895 -0.585 0.8109 0.0099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.528 -0.482 1.01</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.172 0.36</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.176 -0.161 0.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8787 0.3629 -0.3102 0.3525 -0.0549 0.9342 -0.322 0.9302 0.1762</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.759 -0.415 1.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.271 -0.148 0.419</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.253 -0.138 0.392</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.0178 -0.4523 0.8917 0.6848 0.6553 0.3188 0.7285 -0.6049 -0.3214</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.189 -0.183 0.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.065 0.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.061 0.124</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">0.1341 0.744 -0.6545 0.6835 0.4088 0.6048 0.7175 -0.5285 -0.4537</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.329 -0.304 0.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.108 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.101 0.211</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">0.7675 0.6365 0.0762 0.1451 -0.2883 0.9465 -0.6244 0.7154 0.3137</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.327 -0.298 0.626</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.106 0.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.1 0.209</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.0141 -0.0818 0.9966 0.5001 0.8636 0.0638 0.8659 -0.4974 -0.053</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.146 0.311</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.052 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.049 0.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.2818 0.3814 0.8804 0.4364 0.8681 -0.2364 0.8545 -0.3175 0.4111</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.173 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.062 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.058 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.1478 0.2374 0.9601 0.3909 0.9058 -0.1638 0.9085 -0.3511 0.2267</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.146 -0.125 0.271</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.045 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.042 0.091</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">-0.1888 0.383 0.9043 0.3118 0.8966 -0.3146 0.9312 -0.2225 0.2887</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.172 0.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.061 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.057 0.131</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">-0.2907 0.6953 -0.6573 -0.0979 0.6618 0.7433 0.9518 0.2804 -0.1243</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.448 -0.383 0.831</vector3>
                     <vector3 dictRef="g:coupling.g">-0.16 -0.137 0.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.128 0.277</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.242 0.8062 0.5398 -0.2211 -0.5876 0.7784 0.9447 0.069 0.3205</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.442 -0.392 0.833</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.14 0.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.131 0.278</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">0.0286 -0.2158 0.976 0.1611 0.9646 0.2086 0.9865 -0.1513 -0.0624</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.467 -0.329 0.796</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.117 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.11 0.265</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">-0.2479 0.5786 0.777 0.6019 -0.5365 0.5915 0.7591 0.6143 -0.2153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -2.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.711 -0.093 0.804</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.033 0.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 -0.031 0.268</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">-0.5508 0.3512 0.7571 0.8165 0.0389 0.576 0.1728 0.9355 -0.3082</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.955 -0.599 1.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.341 -0.214 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.318 -0.2 0.518</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.7248 -0.3866 -0.5702 0.6735 0.2232 0.7047 0.1452 0.8948 -0.4222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0022 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.069 -1.172 4.241</vector3>
                     <vector3 dictRef="g:coupling.g">-1.095 -0.418 1.513</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.024 -0.391 1.415</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">-0.2801 -0.0458 0.9589 0.9599 0.0014 0.2804 -0.0142 0.9989 0.0436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0025 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.596 -1.33 2.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.569 -0.475 1.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.532 -0.444 0.976</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">-0.3223 0.4794 0.8163 0.5745 0.7844 -0.2339 0.7524 -0.3936 0.5282</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.11 -0.72 1.83</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.257 0.653</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.24 0.61</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">-0.5128 0.6355 0.5773 0.4491 0.7716 -0.4505 0.7317 -0.0282 0.681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0922 -0.0883 0.1805</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.557 -3.406 6.963</vector3>
                     <vector3 dictRef="g:coupling.g">-1.269 -1.215 2.485</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.187 -1.136 2.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.5403 -0.2946 0.7882 -0.0624 0.9201 0.3866 0.8391 0.2581 -0.4788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0041 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.717 -0.547 1.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.195 0.451</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.239 -0.182 0.422</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.4063 0.9119 0.0588 0.5224 0.179 0.8337 0.7497 0.3694 -0.549</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0023 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.814 -1.202 3.016</vector3>
                     <vector3 dictRef="g:coupling.g">-0.647 -0.429 1.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.605 -0.401 1.006</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.1386 0.9537 -0.2669 0.6163 0.294 0.7306 0.7752 -0.0632 -0.6285</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0037 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.855 -1.991 4.846</vector3>
                     <vector3 dictRef="g:coupling.g">-1.019 -0.71 1.729</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.952 -0.664 1.617</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">0.2231 0.0606 0.9729 -0.1488 0.9885 -0.0275 0.9634 0.1387 -0.2295</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0031 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.698 -1.664 3.362</vector3>
                     <vector3 dictRef="g:coupling.g">-0.606 -0.594 1.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 -0.555 1.122</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">0.0275 0.8461 -0.5324 0.8379 -0.31 -0.4494 0.5452 0.4337 0.7174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3074 -0.2927 0.6002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-41.255 -39.284 80.538</vector3>
                     <vector3 dictRef="g:coupling.g">-14.721 -14.017 28.738</vector3>
                     <vector3 dictRef="g:coupling.ten">-13.761 -13.104 26.865</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.7714 -0.1168 0.6255 -0.6359 -0.1787 0.7508 -0.0241 0.977 0.2121</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 -0.009 0.022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.744 -1.209 2.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.622 -0.431 1.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.582 -0.403 0.985</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">-0.5142 -0.4037 0.7567 0.8223 0.0186 0.5687 -0.2437 0.9147 0.3224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0038 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.15 -2.003 4.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.767 -0.715 1.482</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.717 -0.668 1.385</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">0.743 -0.2555 -0.6186 0.6283 -0.0525 0.7762 0.2308 0.9654 -0.1216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0023 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.124 -1.244 3.369</vector3>
                     <vector3 dictRef="g:coupling.g">-0.758 -0.444 1.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.709 -0.415 1.124</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8698 -0.3238 -0.3722 0.1586 -0.5308 0.8325 0.4672 0.7832 0.4104</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.003 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.156 -1.592 3.748</vector3>
                     <vector3 dictRef="g:coupling.g">-0.769 -0.568 1.337</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.719 -0.531 1.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">0.6975 0.316 -0.6431 0.2707 0.7148 0.6448 0.6635 -0.6238 0.4131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0386 -0.0057 0.0443</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.592 -3.054 23.646</vector3>
                     <vector3 dictRef="g:coupling.g">-7.348 -1.09 8.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.869 -1.019 7.887</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">PT198157.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-23T18:02:47.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-14.50068 -14.50047 -14.49762 -14.49497 -14.49361 -14.48981 -14.42072 -10.34194 -10.34185 -10.33322 -10.33271 -10.33097 -10.33027 -10.30698 -10.30634 -10.30435 -10.30387 -10.30375 -10.30335 -10.29638 -10.29591 -10.29116 -10.28872 -10.28331 -10.28217 -6.82781 -6.82677 -6.82661 -1.15431 -1.14486 -1.14131 -1.00312 -0.94159 -0.93652 -0.92740 -0.89830 -0.88912 -0.88460 -0.81292 -0.81004 -0.80827 -0.80157 -0.79802 -0.79722 -0.78642 -0.77383 -0.70456 -0.69275 -0.68485 -0.66969 -0.66941 -0.66671 -0.65106 -0.63558 -0.62257 -0.61535 -0.57920 -0.56462 -0.55762 -0.55217 -0.54915 -0.54359 -0.54055 -0.53120 -0.52559 -0.51846 -0.51778 -0.51446 -0.50876 -0.50776 -0.50595 -0.50417 -0.50308 -0.49979 -0.48853 -0.48622 -0.48403 -0.48258 -0.48023 -0.47671 -0.47499 -0.47332 -0.47193 -0.46258 -0.45243 -0.45062 -0.44928 -0.43972 -0.43705 -0.43265 -0.42634 -0.42307 -0.40883 -0.39984 -0.37952 -0.37267 -0.34103 -0.33291 -0.32434 -0.32297 -0.31591 -0.31339 -0.27807 -0.16369</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="463">0.06479 0.06704 0.08353 0.12808 0.13248 0.13426 0.14033 0.14558 0.14925 0.15913 0.16274 0.16447 0.16679 0.17061 0.17677 0.18298 0.18534 0.18904 0.19375 0.20229 0.20482 0.20826 0.21081 0.21315 0.21900 0.21970 0.22889 0.23103 0.23178 0.23418 0.23919 0.24012 0.24348 0.25372 0.25507 0.25978 0.26307 0.26907 0.27684 0.28198 0.28296 0.28582 0.29574 0.29980 0.30143 0.30733 0.31192 0.31372 0.32168 0.32478 0.33025 0.33356 0.33819 0.34390 0.35114 0.35294 0.35681 0.36395 0.37121 0.37664 0.38367 0.40201 0.40247 0.41336 0.42210 0.43776 0.44465 0.44747 0.45404 0.46554 0.46912 0.47461 0.47547 0.48059 0.48503 0.49313 0.49709 0.50715 0.50958 0.51359 0.51894 0.52213 0.52524 0.52827 0.53567 0.54043 0.54762 0.55110 0.55552 0.55988 0.56612 0.56734 0.57521 0.57824 0.58301 0.58869 0.59850 0.60291 0.60970 0.61401 0.62361 0.63471 0.64434 0.64608 0.65456 0.66118 0.67791 0.67887 0.68442 0.68717 0.68877 0.69859 0.70731 0.71659 0.71800 0.72448 0.72856 0.73106 0.73273 0.73657 0.73865 0.74076 0.74706 0.74870 0.75204 0.75327 0.75387 0.75695 0.76111 0.76210 0.76271 0.76600 0.76701 0.77149 0.77442 0.77948 0.78275 0.78381 0.78565 0.78747 0.79530 0.79789 0.79988 0.80315 0.80742 0.81183 0.81317 0.81460 0.81620 0.82890 0.83108 0.83657 0.83998 0.84559 0.84781 0.85351 0.86146 0.86275 0.86805 0.87432 0.88702 0.88836 0.89170 0.90060 0.90494 0.90748 0.91866 0.92189 0.93023 0.93825 0.94794 0.95712 0.96709 0.96925 0.97161 0.98346 0.99003 1.00017 1.01567 1.01717 1.04413 1.05090 1.05736 1.06862 1.08290 1.09441 1.09873 1.11080 1.12031 1.12155 1.13801 1.15772 1.17595 1.17769 1.19314 1.20123 1.20735 1.21688 1.22349 1.22937 1.23335 1.23969 1.25140 1.25455 1.26291 1.26794 1.27341 1.27595 1.28848 1.29363 1.29821 1.30565 1.31773 1.32412 1.33436 1.33840 1.34955 1.36126 1.37630 1.38446 1.39568 1.42167 1.43460 1.44402 1.44648 1.45558 1.46368 1.48773 1.49765 1.50025 1.50666 1.52474 1.53335 1.55073 1.56421 1.56931 1.58300 1.58682 1.59848 1.60617 1.61095 1.61123 1.61756 1.61910 1.62100 1.62803 1.62926 1.63533 1.63910 1.64116 1.64812 1.65077 1.65449 1.65946 1.67212 1.68010 1.68547 1.68832 1.69352 1.69940 1.71071 1.71888 1.72146 1.72513 1.73537 1.75536 1.76324 1.77026 1.78417 1.78998 1.79792 1.80292 1.81448 1.82095 1.82627 1.83166 1.83661 1.84270 1.84662 1.84817 1.85030 1.85871 1.86171 1.87004 1.87197 1.87481 1.87569 1.88150 1.88581 1.88849 1.89054 1.89503 1.89623 1.89925 1.90131 1.90297 1.90713 1.91161 1.91567 1.92031 1.92694 1.93078 1.93741 1.94331 1.95443 1.95766 1.96613 1.97094 1.98418 1.98643 2.00344 2.01000 2.02898 2.04011 2.04495 2.04948 2.06191 2.06683 2.06935 2.07372 2.08302 2.08786 2.09569 2.10072 2.10894 2.11571 2.11711 2.11945 2.12778 2.13652 2.13985 2.14248 2.15649 2.17785 2.17866 2.19160 2.19519 2.20787 2.21076 2.22572 2.23005 2.23923 2.24016 2.25494 2.25689 2.26719 2.27046 2.27899 2.29116 2.29521 2.31935 2.32360 2.33593 2.33916 2.34326 2.34882 2.35166 2.35821 2.36152 2.37066 2.37848 2.38295 2.38826 2.39595 2.40390 2.41228 2.41987 2.43625 2.43954 2.45364 2.46389 2.48558 2.48943 2.49947 2.51184 2.52012 2.52264 2.52798 2.53035 2.53753 2.54304 2.55691 2.57441 2.58115 2.58493 2.59007 2.59409 2.60143 2.60379 2.62326 2.62416 2.63852 2.65560 2.65588 2.66454 2.68083 2.69714 2.70629 2.71360 2.71759 2.73430 2.74790 2.75326 2.76548 2.76689 2.78251 2.78930 2.79807 2.81023 2.81792 2.81946 2.82852 2.83236 2.83765 2.83840 2.84093 2.84525 2.84939 2.85491 2.86795 2.88247 2.92238 2.92996 2.93565 2.94209 2.95405 2.96534 2.97033 2.97810 3.00961 3.02757 3.03209 3.03460 3.04120 3.04899 3.05388 3.05939 3.06156 3.06742 3.07112 3.07293 3.13531 3.14639 3.15533 3.18763 3.19677 3.19967 3.20023 3.21535 3.24327 3.25282 3.28227 3.31328 3.34033 3.40356 3.41823 3.43248 3.45574 3.46692 3.47760 3.60432 3.61382 3.63104</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="103">-14.50068 -14.50046 -14.49832 -14.49594 -14.49332 -14.48951 -14.41945 -10.34194 -10.34185 -10.33278 -10.33219 -10.33029 -10.32932 -10.30698 -10.30634 -10.30443 -10.30380 -10.30355 -10.30337 -10.29644 -10.29597 -10.29116 -10.28345 -10.28238 -10.28037 -6.82678 -6.82661 -6.82300 -1.15424 -1.14465 -1.14114 -0.99834 -0.94141 -0.93551 -0.92683 -0.89799 -0.88841 -0.88385 -0.81259 -0.80999 -0.80766 -0.80147 -0.79785 -0.79705 -0.78554 -0.76221 -0.70421 -0.69208 -0.68417 -0.66941 -0.66802 -0.66332 -0.64353 -0.63461 -0.62200 -0.61462 -0.57789 -0.56269 -0.55612 -0.55139 -0.54771 -0.54055 -0.53614 -0.52965 -0.52284 -0.51775 -0.51645 -0.51323 -0.50828 -0.50725 -0.50502 -0.50341 -0.50261 -0.49928 -0.48824 -0.48558 -0.48398 -0.48238 -0.47977 -0.47659 -0.47478 -0.47280 -0.47167 -0.46100 -0.45129 -0.44840 -0.44567 -0.43657 -0.43470 -0.43203 -0.42201 -0.41265 -0.40817 -0.39112 -0.37911 -0.37152 -0.33516 -0.33179 -0.32230 -0.31907 -0.31385 -0.31241 -0.26215</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="464">0.04868 0.06526 0.07253 0.10537 0.12908 0.13274 0.13680 0.14226 0.14638 0.14995 0.15976 0.16290 0.16536 0.16729 0.17091 0.17781 0.18309 0.18568 0.19103 0.19451 0.20235 0.20529 0.20864 0.21228 0.21473 0.21965 0.22155 0.22952 0.23179 0.23253 0.23482 0.23984 0.24064 0.24630 0.25466 0.25765 0.26046 0.26397 0.26994 0.27746 0.28254 0.28481 0.28657 0.29690 0.30140 0.30239 0.30825 0.31325 0.31450 0.32301 0.32637 0.33120 0.33468 0.34015 0.34500 0.35220 0.35344 0.35753 0.36514 0.37258 0.37973 0.38426 0.40456 0.40729 0.41551 0.42314 0.44075 0.44514 0.44857 0.45491 0.46749 0.46923 0.47583 0.47692 0.48193 0.48645 0.49488 0.49827 0.50792 0.51234 0.51512 0.52002 0.52404 0.52722 0.52973 0.53721 0.54134 0.54966 0.55165 0.55724 0.56057 0.56727 0.56997 0.57594 0.57910 0.58515 0.58976 0.60042 0.60453 0.61513 0.61557 0.63197 0.63557 0.64514 0.64907 0.65553 0.66259 0.67929 0.67993 0.68726 0.68849 0.69114 0.69979 0.70875 0.71777 0.72008 0.72520 0.72922 0.73122 0.73334 0.73737 0.73951 0.74135 0.74860 0.74942 0.75285 0.75414 0.75467 0.75776 0.76172 0.76314 0.76354 0.76691 0.76845 0.77224 0.77606 0.78052 0.78364 0.78476 0.78631 0.78966 0.79608 0.79936 0.80065 0.80445 0.80851 0.81246 0.81350 0.81578 0.81820 0.82988 0.83264 0.83843 0.84060 0.84670 0.84869 0.85460 0.86256 0.86461 0.86895 0.87470 0.88765 0.88937 0.89274 0.90169 0.90558 0.90790 0.92013 0.92250 0.93134 0.93947 0.94957 0.95839 0.96800 0.96994 0.97235 0.98406 0.99049 1.00234 1.01675 1.01759 1.04598 1.05346 1.05773 1.07076 1.08314 1.09648 1.09978 1.11262 1.12150 1.12225 1.13868 1.15848 1.17682 1.17874 1.19502 1.20172 1.20813 1.21797 1.22468 1.23044 1.23509 1.24083 1.25328 1.25577 1.26394 1.26907 1.27457 1.27708 1.28981 1.29446 1.29866 1.30694 1.31897 1.32562 1.33572 1.34141 1.35231 1.36664 1.37856 1.38505 1.39785 1.42562 1.43644 1.44594 1.45027 1.45922 1.46466 1.48827 1.49931 1.50433 1.50757 1.52629 1.53618 1.55169 1.56555 1.57013 1.58350 1.58865 1.59868 1.60703 1.61141 1.61183 1.61845 1.61923 1.62232 1.62893 1.63023 1.63569 1.64014 1.64205 1.64924 1.65155 1.65595 1.66038 1.67262 1.68132 1.68642 1.68970 1.69515 1.70052 1.71136 1.71991 1.72285 1.72583 1.73623 1.75682 1.76556 1.77157 1.78477 1.79114 1.79910 1.80350 1.81509 1.82126 1.82687 1.83242 1.83788 1.84311 1.84716 1.84889 1.85095 1.85932 1.86362 1.87113 1.87286 1.87513 1.87601 1.88196 1.88633 1.88950 1.89086 1.89565 1.89679 1.89953 1.90265 1.90375 1.90827 1.91296 1.91667 1.92145 1.92806 1.93304 1.94085 1.94472 1.95539 1.95960 1.96739 1.97253 1.98511 1.98740 2.00482 2.01074 2.03007 2.04047 2.04653 2.05014 2.06263 2.06863 2.07199 2.07684 2.08536 2.08876 2.09653 2.10246 2.11054 2.11630 2.11776 2.12366 2.12852 2.13693 2.14099 2.14310 2.15719 2.17827 2.17995 2.19350 2.19653 2.20867 2.21223 2.22612 2.23113 2.24050 2.24093 2.25570 2.25822 2.27012 2.27690 2.27978 2.29272 2.29695 2.32049 2.32450 2.33624 2.33994 2.34498 2.35040 2.35192 2.35865 2.36173 2.37254 2.37887 2.38411 2.39068 2.39962 2.40430 2.41274 2.42165 2.43715 2.44258 2.45481 2.46515 2.48884 2.49309 2.50188 2.51274 2.52043 2.52325 2.52939 2.53122 2.53853 2.54393 2.55735 2.57459 2.58138 2.58528 2.59041 2.59436 2.60225 2.60439 2.62391 2.62433 2.63936 2.65614 2.65666 2.66494 2.68192 2.69972 2.71094 2.71468 2.71815 2.73779 2.75072 2.75666 2.76617 2.76794 2.78313 2.79018 2.80090 2.81147 2.81900 2.82259 2.82940 2.83269 2.83803 2.83867 2.84115 2.84533 2.84986 2.85532 2.86855 2.88359 2.92247 2.93013 2.93585 2.94243 2.95805 2.96603 2.97147 2.98126 3.01123 3.02765 3.03298 3.03876 3.04202 3.04945 3.05440 3.06001 3.06416 3.07119 3.07334 3.07372 3.13534 3.14660 3.15585 3.19210 3.19731 3.19972 3.20427 3.21593 3.24339 3.25286 3.28312 3.31775 3.34527 3.40359 3.41869 3.43297 3.45575 3.46721 3.47803 3.60439 3.61387 3.63120</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">8.06595940e-01 -6.70811949e-01 -1.17175925e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0502 -1.7050 -0.2978</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6831</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.9282 -157.2293 -172.2561</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1503 -6.7802 -3.0710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5430 5.2419 -9.7849 -0.1503 -6.7802 -3.0710</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.6341 -3.8083 2.9346 11.0172 -12.4933 19.0899 -7.8249 -13.6094 -25.5046 6.1905</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6575.4058 -4234.6174 -2005.6156 -36.1305 -28.3589 23.6534 -85.6191 -75.8352 -6.0916 -1778.8423 -1443.6785 -1040.4861 -13.0382 -55.5105 -8.9019</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="464">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="465">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="464">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="103">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="103">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">-1163.6965001</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.76086</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750086</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.942E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.009E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.1881025,4.3875301,-7.5756326,0.4394456,-5.0300924,-1.2244496</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H35B3N7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8602217 -0.5739903 -0.2118246</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="2">
               <atomArray>
                  <atom elementType="B"
                        id="a1"
                        x3="-1.54231447"
                        y3="1.26523687"
                        z3="0.65939979">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003483 0.000003972 -0.000006377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001472 0.000000153 0.000002561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001424 -0.000000383 -0.000000736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000980 -0.000001846 0.000001645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003078 -0.000001521 -0.000000906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000621 -0.000000360 -0.000002756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002926 -0.000001889 0.000001552</array>
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                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a51" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
               </bondArray>
               <formula concise="C18H35B3N7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.6724999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H27B3N6.C3H8N/c1-10-7-11(2)20-17-22-13(4)9-15(6)24(22)18-23-14(5)8-12(3)21(23)16-19(10)20;1-4(2)3/h7-9H,16-18H2,1-6H3;1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,24,15,20,19,12,22,17,11,13,23,16,21,18,1,2,3,4,5,9,6,8,7;57,53,58,52/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21,22,23,24);(2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.4,18.4;1.3/rA:63nB4B4B4NNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHNCHHHC3CHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;s3;;s52;s53;s53;s53;s52;s52;s58;s58;s58;s57;s57;/rC:-1.3598,1.494,.5136;.1181,-.7807,-1.0509;1.6947,.5562,1.3303;-1.3237,.0363,.9408;-.7877,-.963,.2016;1.5991,-1.1412,-.6428;2.2569,-.5979,.409;1.2561,1.7548,.4275;-.0093,2.1703,.1739;-2.6957,.3055,3.0137;-1.9886,-.5003,1.9786;-1.874,-1.8878,1.9004;-1.1048,-2.1398,.7716;-.6527,-3.4497,.223;2.012,-2.8328,-2.444;2.3951,-2.0489,-1.2326;3.5934,-2.1045,-.5237;3.4662,-1.1775,.5088;4.4645,-.8549,1.571;3.5954,2.4331,-.1229;2.1149,2.601,-.178;1.3827,3.5948,-.8133;.0442,3.2896,-.5682;-1.1772,4.0151,-1.0177;-2.0004,2.1675,1.2944;-2.1183,1.3728,-.688;.0515,.342,-1.4898;-.2187,-1.6036,-1.8824;2.6354,.9362,1.9994;-2.0325,1.0713,3.4402;-3.0389,-.3558,3.8201;-3.5703,.8235,2.5944;-2.2897,-2.6185,2.5886;-1.0677,-4.2685,.8242;.4446,-3.5322,.2371;-.9834,-3.5752,-.8185;2.8541,-3.4676,-2.7484;1.7481,-2.1731,-3.2819;1.1421,-3.4757,-2.2488;4.45,-2.7396,-.7324;4.046,-1.0082,2.575;5.3425,-1.5032,1.4533;4.7928,.1922,1.511;4.0798,3.2304,-.7006;3.9608,2.4777,.9136;3.9038,1.4643,-.5433;1.7697,4.4338,-1.3848;-.8911,4.907,-1.5898;-1.8062,3.3715,-1.6489;-1.7919,4.3275,-.1606;.7955,.1687,2.036;-3.5866,-.342,-1.0126;-4.7321,.0023,-.2213;-4.9614,-.804,.4945;-4.5185,.9152,.356;-5.648,.193,-.8266;-2.9679,.7286,-1.6926;-3.6162,-1.6357,-1.6396;-2.6312,-1.8557,-2.0782;-3.8254,-2.4137,-.886;-4.3794,-1.7261,-2.445;-3.6413,1.5282,-2.0533;-2.2558,.3993,-2.457;</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="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 1 1 1 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">11.0093053 11.0093053 11.0093053 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">3 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 1 1 1 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">2.7500000 2.7500000 2.7500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 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:  "78_TMA_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="66">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 R66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 6 7 8 8 9 10 10 10 10 11 12 12 13 14 14 14 15 15 15 15 16 17 17 18 19 19 19 20 20 20 20 21 22 22 23 24 24 24 26 52 52 52 53 53 53 57 57 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">4 9 25 26 5 6 27 28 7 8 29 51 5 11 13 7 16 18 9 21 23 11 30 31 32 12 13 33 14 34 35 36 16 37 38 39 17 18 40 19 41 42 43 21 44 45 46 22 23 47 24 48 49 50 57 53 57 58 54 55 56 62 63 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="66">1.5194 1.5481 1.2139 1.4262 1.5564 1.5779 1.2073 1.2174 1.5801 1.5634 1.2154 1.2068 1.3537 1.3443 1.3455 1.3543 1.3437 1.3447 1.3558 1.3492 1.3441 1.4902 1.0992 1.0979 1.0996 1.3944 1.389 1.0864 1.4903 1.0973 1.1004 1.0999 1.4929 1.0977 1.0986 1.0992 1.3934 1.3934 1.0866 1.4929 1.0985 1.0977 1.0991 1.491 1.0973 1.0999 1.1002 1.3883 1.3945 1.0864 1.4901 1.0976 1.0992 1.1001 1.4649 1.4342 1.4111 1.4379 1.1023 1.101 1.1143 1.1059 1.0954 1.1005 1.1031 1.1133</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">4 4 4 9 9 25 5 5 5 6 6 27 7 7 7 8 8 29 1 1 5 2 2 4 2 2 7 3 3 6 3 3 9 1 1 8 11 11 11 30 30 31 4 4 10 11 11 13 5 5 12 13 13 13 34 34 35 16 16 16 37 37 38 6 6 15 16 16 18 7 7 17 18 18 18 41 41 42 21 21 21 44 44 45 8 8 20 21 21 23 9 9 22 23 23 23 48 48 49 53 53 57 52 52 52 54 54 55 26 26 26 52 52 62 52 52 52 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 52 52 52 53 53 53 53 53 53 57 57 57 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">9 25 26 25 26 26 6 27 28 27 28 28 8 29 51 29 51 51 5 11 11 4 13 13 7 16 16 6 18 18 9 21 21 8 23 23 30 31 32 31 32 32 10 12 12 13 33 33 12 14 14 34 35 36 35 36 36 37 38 39 38 39 39 15 17 17 18 40 40 17 19 19 41 42 43 42 43 43 44 45 46 45 46 46 20 22 22 23 47 47 22 24 24 48 49 50 49 50 50 57 58 58 54 55 56 55 56 56 52 62 63 62 63 63 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">117.3926 111.3438 99.6702 111.0454 108.4357 107.9634 108.1425 111.6801 108.0262 110.9927 106.3748 111.4036 108.8469 105.8996 111.8119 107.1745 112.0127 110.8053 124.342 126.0338 108.8289 125.6913 125.4864 108.7262 124.4054 126.6467 108.9145 124.9602 126.264 108.7545 127.2114 124.1641 108.5359 129.7386 121.3124 108.7422 111.0996 109.4434 111.5414 108.8632 107.435 108.3717 123.7193 108.2554 128.0217 105.7613 127.0312 127.2027 108.4257 122.771 128.801 109.8418 111.3251 110.9551 108.3091 108.6604 107.6568 109.3821 111.4253 111.471 108.6678 108.5464 107.2547 123.9758 108.2447 127.779 105.7838 127.1219 127.0943 108.2895 124.1269 127.5821 111.433 109.3294 111.5136 108.6788 107.2548 108.538 109.6983 111.108 111.3131 108.6551 108.3576 107.6169 123.0082 108.5824 128.4088 105.6135 127.2693 127.1169 108.5132 122.6425 128.8433 109.8303 110.9326 111.1784 109.0027 108.7245 107.0919 115.7185 116.1102 118.7847 110.4136 109.4743 113.4432 107.8443 107.8736 107.604 104.9191 104.9997 103.5192 116.02 113.157 112.6854 109.5836 109.915 113.7399 107.5154 107.9981 107.8833</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">A121 A122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">159.9252</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">169.6872</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="159">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">9 9 25 25 26 26 4 4 25 25 26 26 4 4 4 9 9 9 25 25 25 6 6 27 27 28 28 5 5 27 27 28 28 8 8 29 29 51 51 7 7 29 29 51 51 1 1 11 11 1 1 5 5 2 2 4 4 2 2 16 16 2 2 7 7 3 3 6 6 3 3 21 21 3 3 9 9 1 1 8 8 30 30 31 31 32 32 4 4 10 10 11 11 33 33 5 5 5 12 12 12 37 37 38 38 39 39 6 6 15 15 16 16 40 40 7 7 7 17 17 17 44 44 45 45 46 46 8 8 20 20 21 21 47 47 9 9 9 22 22 22 57 57 57 58 58 58 53 53 53 58 58 58 53 53 53 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="159">4 4 4 4 4 4 9 9 9 9 9 9 57 57 57 57 57 57 57 57 57 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 16 16 16 16 18 18 18 18 9 9 9 9 21 21 21 21 23 23 23 23 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 53 53 53 53 53 53 57 57 57 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="159">5 11 5 11 5 11 8 23 8 23 8 23 52 62 63 52 62 63 52 62 63 4 13 4 13 4 13 7 16 7 16 7 16 6 18 6 18 6 18 9 21 9 21 9 21 2 13 2 13 10 12 10 12 12 14 12 14 3 18 3 18 15 17 15 17 17 19 17 19 1 23 1 23 20 22 20 22 22 24 22 24 4 12 4 12 4 12 13 33 13 33 5 14 5 14 34 35 36 34 35 36 6 17 6 17 6 17 18 40 18 40 7 19 7 19 41 42 43 41 42 43 8 22 8 22 8 22 23 47 23 47 9 24 9 24 48 49 50 48 49 50 54 55 56 54 55 56 26 62 63 26 62 63 59 60 61 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="159">-56.7191 134.6516 173.7326 5.1033 59.9994 -108.6298 -13.8582 160.2956 115.8298 -70.0164 -125.7072 48.4466 31.3803 152.4321 -84.0127 151.3732 -87.5749 35.9802 -80.8787 40.1732 163.7283 106.3655 -69.6629 -16.0431 167.9285 -138.8874 45.0842 -53.0562 124.6044 69.7719 -112.5675 -168.8854 8.7751 -53.4194 124.7088 -168.3585 9.7698 70.8576 -111.0142 109.493 -74.3286 -136.3977 39.7807 -14.6653 161.5131 12.806 -170.6079 -176.8916 -0.3056 -10.5497 170.0933 179.354 -0.0029 177.0877 -2.4052 0.4929 -179.0 -4.7758 176.818 177.2082 -1.1981 3.2247 -177.0078 -178.8155 0.952 -177.419 2.9937 0.9611 -178.6263 -9.7474 175.5252 173.5871 -1.1403 4.0508 -175.6895 -179.1585 1.1011 -174.5257 5.1286 0.7299 -179.6159 -52.0872 127.1375 -172.3332 6.8915 67.7534 -113.0218 0.2959 179.5407 -179.0252 0.2196 -0.4821 178.9708 -179.7252 -0.2723 -177.4738 62.5667 -57.3126 3.1435 -116.816 123.3047 177.441 -2.2797 57.2722 -122.4484 -62.5127 117.7667 -0.3555 179.6234 179.4005 -0.6205 -0.3721 179.1969 179.6489 -0.7821 57.0073 177.1601 -62.8118 -122.4983 -2.3455 117.6826 179.0886 -1.2255 -60.7529 118.9331 59.1706 -121.1435 -0.6409 179.5234 179.637 -0.1988 -0.0561 -179.6823 179.78 0.1538 178.8262 -60.6072 58.4491 -1.5947 118.9719 -121.9719 -163.0531 -44.4716 75.7264 50.7167 169.2982 -70.5038 81.245 -34.1032 -166.6018 -133.4706 111.1813 -21.3174 -170.8749 -52.9283 68.1453 43.9728 161.9194 -77.007</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="183">-0.05620 0.00112 0.00187 0.00200 0.00214 0.00253 0.00254 0.00288 0.00323 0.00344 0.00349 0.00419 0.00457 0.00619 0.00636 0.00733 0.00868 0.00913 0.01142 0.01248 0.01267 0.01289 0.01365 0.01386 0.01407 0.01837 0.01854 0.02093 0.02146 0.02480 0.02663 0.02787 0.02950 0.03392 0.03814 0.03902 0.04109 0.04228 0.04297 0.04313 0.04373 0.04449 0.04845 0.04929 0.05447 0.05525 0.05530 0.05556 0.05568 0.05571 0.05583 0.05596 0.05612 0.05626 0.05640 0.05645 0.05757 0.06043 0.06107 0.06145 0.06152 0.06253 0.06700 0.07145 0.07419 0.08294 0.08933 0.09201 0.09680 0.09728 0.09773 0.10527 0.11157 0.11490 0.12250 0.12313 0.12352 0.12394 0.12448 0.12451 0.12715 0.13000 0.13338 0.13402 0.13642 0.14047 0.14446 0.14483 0.14534 0.14601 0.14639 0.14654 0.14928 0.14977 0.15211 0.15354 0.15616 0.15844 0.16011 0.16554 0.17094 0.17264 0.17839 0.18413 0.18878 0.19625 0.19785 0.19810 0.19911 0.20302 0.20819 0.21290 0.21658 0.21846 0.22428 0.22739 0.22962 0.23067 0.23440 0.23673 0.23951 0.24318 0.24451 0.24887 0.27102 0.27816 0.28186 0.28751 0.30472 0.30629 0.32317 0.32946 0.33568 0.33661 0.33807 0.33825 0.33993 0.34000 0.34276 0.34389 0.34425 0.34470 0.34481 0.34588 0.34661 0.34789 0.34834 0.35019 0.35096 0.35108 0.35133 0.35145 0.35151 0.35170 0.35183 0.35356 0.35462 0.35620 0.35726 0.35746 0.36418 0.36470 0.37623 0.38130 0.38266 0.38871 0.39438 0.39561 0.40782 0.42104 0.43054 0.44412 0.45085 0.45527 0.48690 0.49041 0.49338 0.50103 0.50237 0.51579 0.57670 0.57953 0.58455</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R55       R4       D152      A109       A3</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.78789  -0.53188   0.09887  -0.08641   0.08102</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D149       D10       R1       D150       D4</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 78.45 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00034602 0.00000008</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="347">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 R66 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 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</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">0.000024 0.000003 0.001770 0.000346</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.363960e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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 R66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 6 7 8 8 9 10 10 10 10 11 12 12 13 14 14 14 15 15 15 15 16 17 17 18 19 19 19 20 20 20 20 21 22 22 23 24 24 24 26 52 52 52 53 53 53 57 57 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">4 9 25 26 5 6 27 28 7 8 29 51 5 11 13 7 16 18 9 21 23 11 30 31 32 12 13 33 14 34 35 36 16 37 38 39 17 18 40 19 41 42 43 21 44 45 46 22 23 47 24 48 49 50 57 53 57 58 54 55 56 62 63 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="66">1.5194 1.5481 1.2139 1.4262 1.5564 1.5779 1.2073 1.2174 1.5801 1.5634 1.2154 1.2068 1.3537 1.3443 1.3455 1.3543 1.3437 1.3447 1.3558 1.3492 1.3441 1.4902 1.0992 1.0979 1.0996 1.3944 1.389 1.0864 1.4903 1.0973 1.1004 1.0999 1.4929 1.0977 1.0986 1.0992 1.3934 1.3934 1.0866 1.4929 1.0985 1.0977 1.0991 1.491 1.0973 1.0999 1.1002 1.3883 1.3945 1.0864 1.4901 1.0976 1.0992 1.1001 1.4649 1.4342 1.4111 1.4379 1.1023 1.101 1.1143 1.1059 1.0954 1.1005 1.1031 1.1133</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">4 4 4 9 9 25 5 5 5 6 6 27 7 7 7 8 8 29 1 1 5 2 2 4 2 2 7 3 3 6 3 3 9 1 1 8 11 11 11 30 30 31 4 4 10 11 11 13 5 5 12 13 13 13 34 34 35 16 16 16 37 37 38 6 6 15 16 16 18 7 7 17 18 18 18 41 41 42 21 21 21 44 44 45 8 8 20 21 21 23 9 9 22 23 23 23 48 48 49 53 53 57 52 52 52 54 54 55 26 26 26 52 52 62 52 52 52 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 52 52 52 53 53 53 53 53 53 57 57 57 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">9 25 26 25 26 26 6 27 28 27 28 28 8 29 51 29 51 51 5 11 11 4 13 13 7 16 16 6 18 18 9 21 21 8 23 23 30 31 32 31 32 32 10 12 12 13 33 33 12 14 14 34 35 36 35 36 36 37 38 39 38 39 39 15 17 17 18 40 40 17 19 19 41 42 43 42 43 43 44 45 46 45 46 46 20 22 22 23 47 47 22 24 24 48 49 50 49 50 50 57 58 58 54 55 56 55 56 56 52 62 63 62 63 63 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">117.3926 111.3438 99.6702 111.0454 108.4357 107.9634 108.1425 111.6801 108.0262 110.9927 106.3748 111.4036 108.8469 105.8996 111.8119 107.1745 112.0127 110.8053 124.342 126.0338 108.8289 125.6913 125.4864 108.7262 124.4054 126.6467 108.9145 124.9602 126.264 108.7545 127.2114 124.1641 108.5359 129.7386 121.3124 108.7422 111.0996 109.4434 111.5414 108.8632 107.435 108.3717 123.7193 108.2554 128.0217 105.7613 127.0312 127.2027 108.4257 122.771 128.801 109.8418 111.3251 110.9551 108.3091 108.6604 107.6568 109.3821 111.4253 111.471 108.6678 108.5464 107.2547 123.9758 108.2447 127.779 105.7838 127.1219 127.0943 108.2895 124.1269 127.5821 111.433 109.3294 111.5136 108.6788 107.2548 108.538 109.6983 111.108 111.3131 108.6551 108.3576 107.6169 123.0082 108.5824 128.4088 105.6135 127.2693 127.1169 108.5132 122.6425 128.8433 109.8303 110.9326 111.1784 109.0027 108.7245 107.0919 115.7185 116.1102 118.7847 110.4136 109.4743 113.4432 107.8443 107.8736 107.604 104.9191 104.9997 103.5192 116.02 113.157 112.6854 109.5836 109.915 113.7399 107.5154 107.9981 107.8833</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">A121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">57</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">159.9252</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="158">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">9 9 25 25 26 26 4 4 25 25 26 26 4 4 4 9 9 9 25 25 25 6 6 27 27 28 28 5 5 27 27 28 28 8 8 29 29 51 51 7 7 29 29 51 51 1 1 11 11 1 1 5 5 2 2 4 4 2 2 16 16 2 2 7 7 3 3 6 6 3 3 21 21 3 3 9 9 1 1 8 8 30 30 31 31 32 32 4 4 10 10 11 11 33 33 5 5 5 12 12 12 37 37 38 38 39 39 6 6 15 15 16 16 40 40 7 7 7 17 17 17 44 44 45 45 46 46 8 8 20 20 21 21 47 47 9 9 9 22 22 22 57 57 57 58 58 58 53 53 53 58 58 58 53 53 53 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">4 4 4 4 4 4 9 9 9 9 9 9 57 57 57 57 57 57 57 57 57 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 16 16 16 16 18 18 18 18 9 9 9 9 21 21 21 21 23 23 23 23 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 53 53 53 53 53 53 57 57 57 57 57 57 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">5 11 5 11 5 11 8 23 8 23 8 23 52 62 63 52 62 63 52 62 63 4 13 4 13 4 13 7 16 7 16 7 16 6 18 6 18 6 18 9 21 9 21 9 21 2 13 2 13 10 12 10 12 12 14 12 14 3 18 3 18 15 17 15 17 17 19 17 19 1 23 1 23 20 22 20 22 22 24 22 24 4 12 4 12 4 12 13 33 13 33 5 14 5 14 34 35 36 34 35 36 6 17 6 17 6 17 18 40 18 40 7 19 7 19 41 42 43 41 42 43 8 22 8 22 8 22 23 47 23 47 9 24 9 24 48 49 50 48 49 50 54 55 56 54 55 56 26 62 63 26 62 63 59 60 61 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">-56.7191 134.6516 173.7326 5.1033 59.9994 -108.6298 -13.8582 160.2956 115.8298 -70.0164 -125.7072 48.4466 31.3803 152.4321 -84.0127 151.3732 -87.5749 35.9802 -80.8787 40.1732 163.7283 106.3655 -69.6629 -16.0431 167.9285 -138.8874 45.0842 -53.0562 124.6044 69.7719 -112.5675 -168.8854 8.7751 -53.4194 124.7088 -168.3585 9.7698 70.8576 -111.0142 109.493 -74.3286 -136.3977 39.7807 -14.6653 161.5131 12.806 -170.6079 -176.8916 -0.3056 -10.5497 170.0933 179.354 -0.0029 177.0877 -2.4052 0.4929 -179.0 -4.7758 176.818 177.2082 -1.1981 3.2247 -177.0078 -178.8155 0.952 -177.419 2.9937 0.9611 -178.6263 -9.7474 175.5252 173.5871 -1.1403 4.0508 -175.6895 -179.1585 1.1011 -174.5257 5.1286 0.7299 -179.6159 -52.0872 127.1375 -172.3332 6.8915 67.7534 -113.0218 0.2959 179.5407 -179.0252 0.2196 -0.4821 178.9708 -179.7252 -0.2723 -177.4738 62.5667 -57.3126 3.1435 -116.816 123.3047 177.441 -2.2797 57.2722 -122.4484 -62.5127 117.7667 -0.3555 179.6234 179.4005 -0.6205 -0.3721 179.1969 179.6489 -0.7821 57.0073 177.1601 -62.8118 -122.4983 -2.3455 117.6826 179.0886 -1.2255 -60.7529 118.9331 59.1706 -121.1435 -0.6409 179.5234 179.637 -0.1988 -0.0561 -179.6823 179.78 0.1538 178.8262 -60.6072 58.4491 -1.5947 118.9719 -121.9719 -163.0531 -44.4716 75.7264 50.7167 169.2982 -70.5038 81.245 -34.1032 -166.6018 -133.4706 111.1813 -21.3174 -170.8749 -52.9283 68.1453 43.9728 161.9194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.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">595</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">567</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">567</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">945</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">595</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">103</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2908.2889101435</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <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">-0.0741946930</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">C18H35B3N7(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">0.2344728 0.1687251 0.1293770</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 592 592 592 592 592 MxSgAt= 63 MxSgA2= 63.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">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">-1163.69650005679</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1163.69650006</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">0.7609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.150483489028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.511016838585e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.288622134049e+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=  3145004832 LenY=  3144650212</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">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    63.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     64 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">19055 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 3145728000 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">192 vectors produced by pass 0 Test12= 9.59D-14 1.00D-09 XBig12= 2.82D+02 4.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 1 Test12= 9.59D-14 1.00D-09 XBig12= 2.92D+01 8.92D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 2 Test12= 9.59D-14 1.00D-09 XBig12= 8.34D-01 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 3 Test12= 9.59D-14 1.00D-09 XBig12= 1.07D-02 1.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 4 Test12= 9.59D-14 1.00D-09 XBig12= 1.42D-04 1.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">189 vectors produced by pass 5 Test12= 9.59D-14 1.00D-09 XBig12= 1.40D-06 8.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">182 vectors produced by pass 6 Test12= 9.59D-14 1.00D-09 XBig12= 1.21D-08 7.12D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 7 Test12= 9.59D-14 1.00D-09 XBig12= 1.05D-10 5.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 8 Test12= 9.59D-14 1.00D-09 XBig12= 8.89D-13 5.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 9.59D-14 1.00D-09 XBig12= 9.23D-15 5.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.02D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1414 with 192 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 293.15 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">332.410 1.860 295.968 9.164 -1.560 251.080</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">326.854 -3.488 318.937 1.990 -1.318 298.310</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="63">B B B N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H N C H H H C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="63">11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 1 1 1 13 13 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">0.16952 -0.00050 -0.00016 -0.03572 0.01184 0.00085 0.00023 0.01627 -0.01232 -0.00170 0.01555 -0.00544 0.00687 -0.00194 0.00001 0.00001 -0.00004 0.00002 -0.00000 -0.00102 0.00603 -0.00439 0.01413 -0.00183 -0.00418 -0.02269 -0.00007 0.00010 -0.00007 0.00063 0.00021 0.00155 0.00019 0.00003 0.00094 0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00085 0.00069 0.00010 0.00029 0.00042 0.00147 0.00005 0.04073 -0.00284 0.00024 0.00046 0.00206 0.32980 0.02979 0.00108 -0.00046 0.00147 -0.00206 -0.00676</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">243.14704 -0.71268 -0.23303 -11.54067 3.82657 0.27472 0.07591 5.25677 -3.98147 -1.91404 17.47816 -6.12031 7.72559 -2.18573 0.01465 0.01391 -0.04022 0.02191 -0.00220 -1.14341 6.77908 -4.93913 15.89014 -2.05918 -18.67092 -101.41691 -0.31861 0.44763 -0.30869 2.81527 0.95212 6.92705 0.84713 0.12128 4.21554 4.37241 0.00905 -0.00450 -0.00042 -0.01345 -0.01533 -0.00690 -0.00011 0.23439 3.77931 3.07271 0.42582 1.28070 1.86022 6.55215 0.20558 13.16145 -3.19789 1.07067 2.04697 9.20329 370.76344 33.49455 4.81267 -2.03645 6.55114 -9.22773 -30.21621</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">86.76091 -0.25430 -0.08315 -4.11800 1.36542 0.09803 0.02709 1.87575 -1.42069 -0.68298 6.23664 -2.18388 2.75668 -0.77992 0.00523 0.00496 -0.01435 0.00782 -0.00078 -0.40800 2.41894 -1.76240 5.67000 -0.73477 -6.66225 -36.18807 -0.11369 0.15973 -0.11015 1.00456 0.33974 2.47174 0.30228 0.04328 1.50421 1.56019 0.00323 -0.00161 -0.00015 -0.00480 -0.00547 -0.00246 -0.00004 0.08364 1.34855 1.09642 0.15194 0.45699 0.66377 2.33797 0.07336 4.69633 -1.14109 0.38204 0.73041 3.28396 132.29762 11.95169 1.71728 -0.72666 2.33761 -3.29268 -10.78190</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">81.10512 -0.23772 -0.07773 -3.84955 1.27641 0.09164 0.02532 1.75347 -1.32807 -0.63846 5.83009 -2.04151 2.57698 -0.72908 0.00489 0.00464 -0.01342 0.00731 -0.00073 -0.38140 2.26126 -1.64752 5.30038 -0.68687 -6.22795 -33.82904 -0.10628 0.14931 -0.10297 0.93907 0.31759 2.31061 0.28257 0.04045 1.40615 1.45848 0.00302 -0.00150 -0.00014 -0.00449 -0.00511 -0.00230 -0.00004 0.07818 1.26064 1.02495 0.14204 0.42719 0.62050 2.18556 0.06858 4.39019 -1.06670 0.35714 0.68280 3.06989 123.67337 11.17258 1.60533 -0.67929 2.18523 -3.07804 -10.07904</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="63">-0.045954 0.002126 0.002096 -0.036053 0.024039 0.001816 0.001196 0.008647 0.030377 -0.000755 0.051945 -0.009845 0.020927 -0.000564 0.000312 0.000631 0.000572 0.000800 0.000538 0.001908 -0.018240 0.006805 -0.024664 -0.002592 -0.005302 -0.000881 0.005178 0.000497 0.001110 -0.002386 -0.000843 -0.000138 -0.001350 -0.000885 -0.000002 -0.000967 0.000209 0.000334 0.000084 0.000369 0.000432 0.000378 0.000591 0.001333 0.001310 0.001435 0.000723 -0.001204 -0.003851 -0.002530 0.001280 0.054606 0.005057 0.002002 0.003939 0.005621 -0.027335 -0.011365 -0.003141 -0.002782 -0.001599 0.000312 0.005669</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="63">-0.118158 0.000208 -0.000929 0.038910 -0.009831 -0.000345 0.000089 -0.005175 0.004983 -0.001336 -0.038880 0.008905 -0.022726 0.001425 0.000056 0.000080 -0.000112 -0.000204 -0.000218 -0.001065 -0.007724 -0.000783 0.009118 0.004752 -0.008297 -0.054416 -0.003136 0.000652 -0.000799 -0.001441 -0.001357 -0.002230 0.000756 0.001828 0.000907 0.001714 0.000035 -0.000105 0.000305 -0.000061 -0.000229 -0.000145 -0.000283 -0.000598 -0.000784 -0.000580 0.000072 0.002325 0.005395 0.005465 -0.000777 -0.089683 -0.003287 -0.002128 -0.005154 -0.002938 -0.135282 0.020539 0.005854 0.005617 0.003044 0.010469 -0.024929</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="63">0.164112 -0.002334 -0.001166 -0.002857 -0.014208 -0.001471 -0.001285 -0.003473 -0.035361 0.002091 -0.013064 0.000941 0.001799 -0.000861 -0.000368 -0.000711 -0.000459 -0.000596 -0.000320 -0.000843 0.025965 -0.006022 0.015546 -0.002161 0.013600 0.055297 -0.002041 -0.001149 -0.000311 0.003827 0.002200 0.002368 0.000594 -0.000943 -0.000905 -0.000747 -0.000245 -0.000228 -0.000389 -0.000308 -0.000203 -0.000233 -0.000308 -0.000735 -0.000525 -0.000855 -0.000796 -0.001121 -0.001545 -0.002936 -0.000503 0.035077 -0.001770 0.000126 0.001215 -0.002683 0.162617 -0.009174 -0.002712 -0.002835 -0.001445 -0.010781 0.019260</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="63">-0.002712 -0.003613 -0.000833 -0.008456 -0.020844 -0.001157 -0.000867 -0.019322 -0.004352 0.000406 0.014617 0.000520 -0.000612 -0.001214 -0.000700 -0.000849 -0.000534 -0.000598 -0.000296 0.000016 -0.000227 0.002934 0.012073 0.001407 -0.010437 0.041413 -0.003054 -0.002619 -0.000245 0.000135 0.000261 -0.000065 -0.000108 -0.000532 -0.001367 -0.001097 -0.000459 -0.000670 -0.000800 -0.000369 -0.000275 -0.000235 -0.000213 0.000632 0.000168 -0.000313 0.000950 0.000781 0.002315 -0.000120 -0.001302 -0.004272 0.003125 0.002615 -0.000414 0.001258 0.210810 -0.000370 -0.002629 0.002239 0.003959 -0.027957 -0.008495</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="63">0.142645 -0.000749 0.001244 -0.053565 0.017187 -0.000540 0.000421 -0.022996 -0.005488 -0.001686 0.052199 -0.009049 0.036271 0.000240 -0.000384 -0.000232 -0.000023 0.000245 0.000275 0.000099 -0.001725 0.002138 0.007174 -0.000808 -0.003814 0.102309 -0.003260 -0.000962 0.001028 -0.001039 -0.001227 -0.002474 -0.000357 0.000258 -0.000006 0.000007 -0.000244 -0.000567 -0.000342 -0.000040 0.000384 0.000159 0.000300 -0.000292 0.000707 -0.000137 -0.000052 0.000063 0.000848 0.000129 0.002092 0.135139 -0.005962 -0.003227 -0.006303 -0.002097 0.349454 -0.002084 -0.000799 0.000516 0.002261 0.028460 -0.021008</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="63">-0.000002 0.000839 -0.000579 -0.003891 -0.010788 0.000083 -0.000592 0.010761 -0.038454 -0.001325 0.005294 -0.000619 -0.000113 0.000007 0.000313 0.000202 0.000045 -0.000073 -0.000124 0.000107 0.025252 -0.006748 0.041224 -0.002311 0.013827 0.052040 0.002164 0.001166 -0.000384 0.000041 -0.000674 -0.000073 -0.000916 -0.000392 0.000030 0.000561 0.000207 0.000444 0.000386 0.000026 -0.000160 -0.000068 -0.000099 -0.000024 0.000010 0.000075 -0.000743 -0.001340 -0.004616 0.000369 -0.001280 -0.006604 -0.001373 -0.001665 0.000921 -0.000304 0.284448 0.006718 0.003486 -0.001275 0.003089 -0.006215 0.028148</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">0.6257 0.7143 -0.3135 -0.6364 0.6998 0.3244 0.4512 -0.0035 0.8924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1205 -0.1157 0.2362</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.637 -19.808 40.445</vector3>
                     <vector3 dictRef="g:coupling.g">-7.364 -7.068 14.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.884 -6.607 13.491</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.3939 0.663 -0.6365 0.4838 0.4393 0.7569 0.7815 -0.6062 -0.1478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0023 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.47 -0.398 0.868</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.142 0.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.133 0.29</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">-0.1899 0.4398 0.8778 0.3674 0.8609 -0.3519 0.9105 -0.2557 0.325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.001 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.295 -0.179 0.475</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.064 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.06 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.8032 0.0789 0.5904 -0.5063 -0.4316 0.7466 -0.3137 0.8986 0.3067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0763 0.0357 0.0405</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.941 1.378 1.563</vector3>
                     <vector3 dictRef="g:coupling.g">-1.049 0.492 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.981 0.46 0.521</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">-0.0082 0.6251 0.7805 0.5382 0.6606 -0.5234 0.8428 -0.4158 0.3418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.023 -0.0183 0.0413</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.888 -0.704 1.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.317 -0.251 0.568</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.296 -0.235 0.531</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.196 0.1195 0.9733 0.3627 0.9133 -0.1852 0.9111 -0.3893 -0.1357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -8.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.061 -0.032 0.092</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.011 0.033</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.011 0.031</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.042 0.3269 0.9441 0.5368 0.8044 -0.2546 0.8427 -0.4961 0.2093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -3.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.012 0.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.004 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.004 0.023</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.6898 0.3874 0.6116 0.0769 0.8009 -0.5939 0.7199 -0.4567 -0.5227</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0226 -0.015 0.0376</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.871 -0.579 1.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.311 -0.207 0.517</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.291 -0.193 0.484</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.0774 0.5165 0.8528 0.2859 0.8079 -0.5153 0.9551 -0.2837 0.0851</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0592 0.028 0.0312</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.281 1.079 1.203</vector3>
                     <vector3 dictRef="g:coupling.g">-0.814 0.385 0.429</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.761 0.36 0.401</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.3555 0.8294 0.4309 0.8477 -0.4803 0.2251 -0.3937 -0.2853 0.8739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0014 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.192 0.441</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.069 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.064 0.147</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">-0.4485 0.6099 0.6533 0.2107 0.7825 -0.5859 0.8686 0.1251 0.4795</matrix>
                     <vector3 dictRef="g:coupling.au">-0.044 -0.0389 0.0829</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.899 -5.221 11.12</vector3>
                     <vector3 dictRef="g:coupling.g">-2.105 -1.863 3.968</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.968 -1.742 3.709</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.8696 -0.0062 0.4938 -0.4763 0.2535 0.8419 0.1304 0.9673 -0.2175</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 0.0059 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.011 0.788 1.223</vector3>
                     <vector3 dictRef="g:coupling.g">-0.718 0.281 0.436</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.671 0.263 0.408</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">-0.6088 -0.0823 0.7891 -0.0441 0.9966 0.0699 0.7921 -0.0077 0.6103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0262 -0.0227 0.0489</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.512 -3.047 6.559</vector3>
                     <vector3 dictRef="g:coupling.g">-1.253 -1.087 2.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.171 -1.016 2.188</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">0.7966 0.3614 -0.4846 0.4251 0.2351 0.8741 -0.4298 0.9023 -0.0337</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -7.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.169 -0.1 0.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.036 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.033 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.4603 0.0753 0.8845 0.51 0.7931 -0.333 0.7266 -0.6044 -0.3267</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.073 -0.071 0.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.024 0.048</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">0.0506 -0.1847 0.9815 0.6001 0.7912 0.1179 0.7984 -0.583 -0.1509</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.072 0.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.026 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.024 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.1587 -0.3507 0.9229 0.4544 0.804 0.3836 0.8765 -0.4803 -0.0317</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.053 0.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.018 0.039</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">-0.2248 -0.1465 0.9633 0.3784 0.8979 0.2249 0.8979 -0.4151 0.1464</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.064 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.023 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.021 0.05</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">-0.1597 0.3461 0.9245 0.3912 0.882 -0.2626 0.9063 -0.3198 0.2763</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.056 -0.042 0.097</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.015 0.035</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.014 0.033</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">0.0076 0.9262 -0.3768 -0.0361 0.3769 0.9256 0.9993 0.0066 0.0363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.149 -0.108 0.257</vector3>
                     <vector3 dictRef="g:coupling.g">-0.053 -0.038 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.05 -0.036 0.086</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">-0.1957 0.8622 -0.4672 0.9803 0.1857 -0.068 -0.0282 0.4713 0.8815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0214 -0.0182 0.0395</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.866 -2.437 5.303</vector3>
                     <vector3 dictRef="g:coupling.g">-1.023 -0.87 1.892</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.956 -0.813 1.769</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">-0.1867 0.5672 0.8021 -0.2798 0.752 -0.5969 0.9417 0.3358 -0.0183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 0.0035 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.515 0.467 1.048</vector3>
                     <vector3 dictRef="g:coupling.g">-0.541 0.167 0.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 0.156 0.35</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">-0.6015 0.6465 -0.4693 0.7816 0.3548 -0.513 0.1651 0.6754 0.7187</matrix>
                     <vector3 dictRef="g:coupling.au">-0.032 -0.0239 0.0559</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.3 -3.206 7.506</vector3>
                     <vector3 dictRef="g:coupling.g">-1.534 -1.144 2.678</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.434 -1.069 2.504</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.7094 0.0777 0.7005 0.6797 -0.3384 -0.6508 0.1865 0.9378 -0.2929</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0025 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 -0.338 0.772</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.121 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.113 0.258</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">0.5152 0.8108 -0.2779 0.807 -0.3497 0.4759 -0.2887 0.4694 0.8344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0197 -0.003 0.0227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.495 -1.616 12.11</vector3>
                     <vector3 dictRef="g:coupling.g">-3.745 -0.577 4.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.501 -0.539 4.04</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">0.8104 -0.3146 -0.4942 0.0882 0.8994 -0.4281 0.5792 0.3033 0.7567</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0793 -0.0751 0.1545</vector3>
                     <vector3 dictRef="g:coupling.mhz">-42.336 -40.082 82.418</vector3>
                     <vector3 dictRef="g:coupling.g">-15.106 -14.302 29.409</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.122 -13.37 27.492</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.0721 0.8288 -0.5548 0.4805 0.4586 0.7475 0.874 -0.3205 -0.3652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0028 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.588 -1.499 4.087</vector3>
                     <vector3 dictRef="g:coupling.g">-0.923 -0.535 1.458</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.863 -0.5 1.363</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.6475 0.7237 -0.2388 0.3808 -0.0358 0.924 -0.6601 0.6892 0.2988</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.108 -0.848 1.956</vector3>
                     <vector3 dictRef="g:coupling.g">-0.395 -0.303 0.698</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.283 0.653</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">-0.2339 0.7079 0.6665 0.4379 0.6887 -0.5778 0.8681 -0.1567 0.4711</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -6.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.576 -0.337 0.913</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 -0.12 0.326</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.192 -0.112 0.305</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.9795 -0.1226 0.1598 0.1216 0.9924 0.0164 -0.1606 0.0034 0.987</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0014 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.372 -0.759 2.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.49 -0.271 0.761</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.458 -0.253 0.711</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">-0.1511 0.9801 0.129 0.9322 0.0979 0.3484 -0.3288 -0.1729 0.9284</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.793 -0.68 1.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.283 -0.243 0.526</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 -0.227 0.491</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">0.1318 0.9875 0.0864 0.8417 -0.1575 0.5164 -0.5235 -0.0047 0.852</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.198 -0.877 2.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.427 -0.313 0.74</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.4 -0.292 0.692</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">0.9621 0.1433 0.2319 -0.2669 0.6686 0.6941 0.0556 0.7297 -0.6815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -2.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.775 -0.081 0.856</vector3>
                     <vector3 dictRef="g:coupling.g">-0.277 -0.029 0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.258 -0.027 0.285</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">-0.6926 -0.0287 0.7208 0.6951 0.2404 0.6775 -0.1927 0.9703 -0.1465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.627 -0.436 1.063</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.156 0.379</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.145 0.355</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.8017 0.5801 -0.144 0.1225 0.0763 0.9895 -0.585 0.8109 0.0099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.528 -0.482 1.01</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.172 0.36</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.176 -0.161 0.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8787 0.3629 -0.3102 0.3525 -0.0549 0.9342 -0.322 0.9302 0.1762</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.759 -0.415 1.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.271 -0.148 0.419</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.253 -0.138 0.392</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.0178 -0.4523 0.8917 0.6848 0.6553 0.3188 0.7285 -0.6049 -0.3214</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.189 -0.183 0.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.065 0.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.061 0.124</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">0.1341 0.744 -0.6545 0.6835 0.4088 0.6048 0.7176 -0.5285 -0.4537</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.329 -0.304 0.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.108 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.101 0.211</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">0.7675 0.6365 0.0762 0.1451 -0.2883 0.9465 -0.6244 0.7154 0.3137</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.327 -0.298 0.626</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.106 0.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.1 0.209</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.0141 -0.0818 0.9966 0.5001 0.8636 0.0638 0.8659 -0.4974 -0.053</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.146 0.311</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.052 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.049 0.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.2818 0.3814 0.8804 0.4364 0.8682 -0.2364 0.8545 -0.3175 0.4111</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.173 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.062 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.058 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.1478 0.2374 0.9601 0.3909 0.9058 -0.1638 0.9085 -0.3511 0.2267</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.146 -0.125 0.271</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.045 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.042 0.091</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">-0.1888 0.383 0.9043 0.3118 0.8966 -0.3146 0.9312 -0.2225 0.2887</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.172 0.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.061 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.057 0.131</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">-0.2907 0.6953 -0.6573 -0.0979 0.6618 0.7433 0.9518 0.2804 -0.1243</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.448 -0.383 0.831</vector3>
                     <vector3 dictRef="g:coupling.g">-0.16 -0.137 0.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.128 0.277</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.242 0.8062 0.5398 -0.2211 -0.5875 0.7784 0.9447 0.069 0.3205</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.442 -0.392 0.833</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.14 0.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.131 0.278</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">0.0286 -0.2158 0.976 0.1611 0.9646 0.2086 0.9865 -0.1513 -0.0624</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.467 -0.329 0.796</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.117 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.11 0.265</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">-0.2479 0.5786 0.777 0.6019 -0.5365 0.5915 0.7591 0.6143 -0.2153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -2.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.711 -0.093 0.804</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.033 0.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 -0.031 0.268</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">-0.5508 0.3512 0.7571 0.8165 0.0389 0.576 0.1728 0.9355 -0.3082</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.955 -0.599 1.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.341 -0.214 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.318 -0.2 0.518</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.7248 -0.3866 -0.5702 0.6735 0.2232 0.7047 0.1452 0.8948 -0.4222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0022 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.069 -1.172 4.241</vector3>
                     <vector3 dictRef="g:coupling.g">-1.095 -0.418 1.513</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.024 -0.391 1.415</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">-0.2801 -0.0458 0.9589 0.9599 0.0014 0.2804 -0.0142 0.9989 0.0436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0025 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.596 -1.33 2.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.569 -0.475 1.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.532 -0.444 0.976</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">-0.3223 0.4794 0.8163 0.5745 0.7844 -0.2339 0.7524 -0.3936 0.5282</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.11 -0.72 1.83</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.257 0.653</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.24 0.61</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">-0.5128 0.6355 0.5773 0.4491 0.7716 -0.4505 0.7317 -0.0282 0.681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0922 -0.0883 0.1805</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.557 -3.406 6.963</vector3>
                     <vector3 dictRef="g:coupling.g">-1.269 -1.215 2.485</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.187 -1.136 2.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.5403 -0.2946 0.7882 -0.0624 0.9201 0.3866 0.8391 0.2581 -0.4788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0041 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.717 -0.547 1.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.195 0.451</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.239 -0.182 0.422</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.4063 0.9119 0.0588 0.5224 0.179 0.8337 0.7497 0.3694 -0.549</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0023 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.814 -1.202 3.016</vector3>
                     <vector3 dictRef="g:coupling.g">-0.647 -0.429 1.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.605 -0.401 1.006</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.1386 0.9537 -0.2669 0.6163 0.294 0.7306 0.7752 -0.0632 -0.6285</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0037 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.855 -1.991 4.846</vector3>
                     <vector3 dictRef="g:coupling.g">-1.019 -0.71 1.729</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.952 -0.664 1.617</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">0.2231 0.0606 0.9729 -0.1488 0.9885 -0.0275 0.9634 0.1387 -0.2295</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0031 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.698 -1.664 3.362</vector3>
                     <vector3 dictRef="g:coupling.g">-0.606 -0.594 1.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 -0.555 1.122</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">0.0275 0.8461 -0.5324 0.8379 -0.31 -0.4494 0.5452 0.4337 0.7174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3074 -0.2927 0.6002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-41.255 -39.284 80.538</vector3>
                     <vector3 dictRef="g:coupling.g">-14.721 -14.017 28.738</vector3>
                     <vector3 dictRef="g:coupling.ten">-13.761 -13.104 26.865</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.7714 -0.1168 0.6255 -0.6359 -0.1787 0.7508 -0.0241 0.9769 0.2121</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 -0.009 0.022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.744 -1.209 2.953</vector3>
                     <vector3 dictRef="g:coupling.g">-0.622 -0.431 1.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.582 -0.403 0.985</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">-0.5142 -0.4037 0.7567 0.8223 0.0186 0.5688 -0.2437 0.9147 0.3224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0038 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.15 -2.003 4.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.767 -0.715 1.482</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.717 -0.668 1.385</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">0.743 -0.2555 -0.6186 0.6283 -0.0525 0.7762 0.2308 0.9654 -0.1216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0023 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.124 -1.244 3.369</vector3>
                     <vector3 dictRef="g:coupling.g">-0.758 -0.444 1.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.709 -0.415 1.124</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8698 -0.3238 -0.3722 0.1586 -0.5308 0.8325 0.4672 0.7832 0.4104</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.003 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.156 -1.592 3.748</vector3>
                     <vector3 dictRef="g:coupling.g">-0.769 -0.568 1.337</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.719 -0.531 1.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">0.6975 0.316 -0.6431 0.2707 0.7148 0.6448 0.6635 -0.6238 0.4131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0386 -0.0057 0.0443</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.592 -3.054 23.646</vector3>
                     <vector3 dictRef="g:coupling.g">-7.348 -1.09 8.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.869 -1.019 7.887</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">PT45340.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-23T19:07:27.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-14.50068 -14.50047 -14.49762 -14.49497 -14.49361 -14.48981 -14.42072 -10.34194 -10.34185 -10.33322 -10.33271 -10.33097 -10.33027 -10.30698 -10.30634 -10.30435 -10.30387 -10.30375 -10.30335 -10.29638 -10.29591 -10.29116 -10.28872 -10.28331 -10.28217 -6.82781 -6.82677 -6.82661 -1.15431 -1.14486 -1.14131 -1.00312 -0.94159 -0.93651 -0.92740 -0.89830 -0.88912 -0.88460 -0.81292 -0.81004 -0.80827 -0.80157 -0.79802 -0.79722 -0.78642 -0.77383 -0.70456 -0.69275 -0.68485 -0.66969 -0.66941 -0.66671 -0.65106 -0.63558 -0.62257 -0.61535 -0.57920 -0.56462 -0.55762 -0.55217 -0.54915 -0.54359 -0.54055 -0.53120 -0.52559 -0.51846 -0.51778 -0.51446 -0.50876 -0.50776 -0.50595 -0.50417 -0.50308 -0.49979 -0.48853 -0.48622 -0.48403 -0.48258 -0.48023 -0.47671 -0.47499 -0.47332 -0.47193 -0.46258 -0.45243 -0.45062 -0.44928 -0.43972 -0.43705 -0.43265 -0.42634 -0.42307 -0.40883 -0.39984 -0.37952 -0.37267 -0.34103 -0.33291 -0.32434 -0.32297 -0.31591 -0.31339 -0.27807 -0.16369</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="463">0.06479 0.06704 0.08353 0.12808 0.13248 0.13426 0.14033 0.14558 0.14925 0.15913 0.16274 0.16447 0.16679 0.17061 0.17677 0.18298 0.18534 0.18904 0.19375 0.20229 0.20482 0.20826 0.21081 0.21315 0.21900 0.21970 0.22889 0.23103 0.23178 0.23418 0.23919 0.24012 0.24348 0.25372 0.25507 0.25978 0.26307 0.26907 0.27684 0.28198 0.28296 0.28582 0.29574 0.29980 0.30143 0.30733 0.31192 0.31372 0.32168 0.32478 0.33025 0.33356 0.33819 0.34390 0.35114 0.35294 0.35681 0.36395 0.37121 0.37664 0.38367 0.40201 0.40247 0.41336 0.42210 0.43776 0.44465 0.44747 0.45404 0.46554 0.46912 0.47461 0.47547 0.48059 0.48503 0.49313 0.49709 0.50715 0.50958 0.51359 0.51894 0.52213 0.52524 0.52827 0.53567 0.54043 0.54762 0.55110 0.55552 0.55988 0.56612 0.56734 0.57521 0.57824 0.58301 0.58869 0.59850 0.60291 0.60970 0.61401 0.62361 0.63471 0.64434 0.64608 0.65456 0.66118 0.67791 0.67887 0.68442 0.68717 0.68877 0.69859 0.70731 0.71659 0.71800 0.72448 0.72856 0.73106 0.73273 0.73657 0.73865 0.74076 0.74706 0.74870 0.75204 0.75327 0.75387 0.75695 0.76111 0.76210 0.76271 0.76600 0.76701 0.77149 0.77442 0.77948 0.78275 0.78381 0.78565 0.78747 0.79530 0.79789 0.79988 0.80315 0.80742 0.81183 0.81317 0.81460 0.81620 0.82890 0.83108 0.83657 0.83998 0.84559 0.84781 0.85351 0.86146 0.86275 0.86805 0.87432 0.88702 0.88836 0.89170 0.90060 0.90494 0.90748 0.91866 0.92189 0.93023 0.93825 0.94794 0.95712 0.96709 0.96925 0.97161 0.98346 0.99003 1.00017 1.01567 1.01717 1.04413 1.05090 1.05736 1.06862 1.08290 1.09441 1.09873 1.11080 1.12031 1.12155 1.13801 1.15772 1.17595 1.17769 1.19314 1.20123 1.20735 1.21688 1.22349 1.22937 1.23335 1.23969 1.25140 1.25455 1.26291 1.26794 1.27341 1.27595 1.28848 1.29363 1.29821 1.30565 1.31773 1.32412 1.33436 1.33840 1.34955 1.36126 1.37630 1.38446 1.39568 1.42167 1.43460 1.44402 1.44648 1.45558 1.46368 1.48773 1.49765 1.50025 1.50666 1.52474 1.53335 1.55073 1.56421 1.56931 1.58300 1.58682 1.59848 1.60617 1.61095 1.61123 1.61756 1.61910 1.62100 1.62803 1.62926 1.63533 1.63910 1.64116 1.64812 1.65077 1.65449 1.65946 1.67212 1.68010 1.68547 1.68832 1.69352 1.69940 1.71071 1.71888 1.72146 1.72513 1.73537 1.75536 1.76324 1.77026 1.78417 1.78998 1.79792 1.80292 1.81448 1.82095 1.82627 1.83166 1.83661 1.84270 1.84662 1.84817 1.85030 1.85871 1.86171 1.87004 1.87197 1.87481 1.87569 1.88150 1.88581 1.88849 1.89054 1.89503 1.89623 1.89925 1.90131 1.90297 1.90713 1.91162 1.91567 1.92031 1.92694 1.93078 1.93741 1.94331 1.95443 1.95766 1.96613 1.97094 1.98418 1.98643 2.00344 2.01000 2.02898 2.04011 2.04495 2.04948 2.06191 2.06683 2.06935 2.07372 2.08302 2.08786 2.09569 2.10072 2.10894 2.11571 2.11711 2.11945 2.12778 2.13652 2.13985 2.14248 2.15649 2.17785 2.17866 2.19160 2.19519 2.20787 2.21076 2.22572 2.23005 2.23923 2.24016 2.25494 2.25689 2.26719 2.27046 2.27899 2.29116 2.29521 2.31935 2.32360 2.33593 2.33916 2.34326 2.34882 2.35166 2.35821 2.36152 2.37066 2.37848 2.38295 2.38826 2.39595 2.40390 2.41228 2.41987 2.43625 2.43954 2.45364 2.46389 2.48558 2.48943 2.49947 2.51184 2.52012 2.52264 2.52798 2.53035 2.53753 2.54304 2.55691 2.57441 2.58115 2.58493 2.59007 2.59409 2.60143 2.60379 2.62326 2.62416 2.63852 2.65560 2.65588 2.66454 2.68083 2.69714 2.70629 2.71360 2.71759 2.73430 2.74790 2.75326 2.76548 2.76689 2.78251 2.78930 2.79807 2.81023 2.81792 2.81946 2.82852 2.83236 2.83765 2.83840 2.84093 2.84525 2.84939 2.85491 2.86795 2.88247 2.92238 2.92996 2.93565 2.94209 2.95405 2.96534 2.97033 2.97810 3.00961 3.02757 3.03209 3.03460 3.04120 3.04899 3.05388 3.05939 3.06156 3.06742 3.07112 3.07293 3.13531 3.14639 3.15533 3.18763 3.19677 3.19967 3.20023 3.21535 3.24327 3.25282 3.28227 3.31328 3.34033 3.40356 3.41823 3.43248 3.45574 3.46692 3.47760 3.60432 3.61382 3.63104</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="103">-14.50068 -14.50046 -14.49832 -14.49594 -14.49332 -14.48951 -14.41945 -10.34194 -10.34185 -10.33278 -10.33219 -10.33029 -10.32932 -10.30698 -10.30634 -10.30443 -10.30380 -10.30355 -10.30337 -10.29644 -10.29597 -10.29116 -10.28345 -10.28238 -10.28038 -6.82678 -6.82661 -6.82300 -1.15424 -1.14465 -1.14114 -0.99834 -0.94141 -0.93551 -0.92683 -0.89799 -0.88841 -0.88385 -0.81259 -0.80999 -0.80766 -0.80147 -0.79785 -0.79705 -0.78554 -0.76221 -0.70421 -0.69208 -0.68417 -0.66941 -0.66802 -0.66332 -0.64353 -0.63461 -0.62200 -0.61462 -0.57789 -0.56269 -0.55612 -0.55139 -0.54771 -0.54055 -0.53614 -0.52965 -0.52284 -0.51775 -0.51645 -0.51323 -0.50828 -0.50725 -0.50502 -0.50341 -0.50261 -0.49928 -0.48824 -0.48558 -0.48398 -0.48238 -0.47977 -0.47659 -0.47478 -0.47280 -0.47167 -0.46100 -0.45129 -0.44840 -0.44567 -0.43657 -0.43470 -0.43203 -0.42201 -0.41265 -0.40817 -0.39112 -0.37911 -0.37152 -0.33516 -0.33179 -0.32230 -0.31907 -0.31385 -0.31241 -0.26215</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="464">0.04868 0.06526 0.07253 0.10537 0.12908 0.13274 0.13680 0.14226 0.14638 0.14995 0.15976 0.16290 0.16536 0.16729 0.17091 0.17781 0.18309 0.18568 0.19103 0.19451 0.20235 0.20529 0.20864 0.21228 0.21473 0.21965 0.22155 0.22952 0.23179 0.23253 0.23482 0.23984 0.24064 0.24630 0.25466 0.25765 0.26046 0.26397 0.26994 0.27746 0.28254 0.28481 0.28657 0.29690 0.30140 0.30239 0.30825 0.31325 0.31450 0.32301 0.32637 0.33120 0.33468 0.34015 0.34500 0.35220 0.35344 0.35753 0.36514 0.37258 0.37973 0.38426 0.40456 0.40729 0.41551 0.42314 0.44075 0.44514 0.44857 0.45491 0.46749 0.46923 0.47583 0.47692 0.48193 0.48645 0.49488 0.49827 0.50792 0.51234 0.51512 0.52002 0.52404 0.52722 0.52973 0.53721 0.54134 0.54966 0.55165 0.55724 0.56057 0.56727 0.56997 0.57594 0.57910 0.58515 0.58976 0.60042 0.60453 0.61513 0.61557 0.63197 0.63557 0.64514 0.64907 0.65553 0.66259 0.67929 0.67993 0.68726 0.68849 0.69114 0.69979 0.70875 0.71777 0.72008 0.72520 0.72922 0.73122 0.73334 0.73737 0.73951 0.74135 0.74860 0.74942 0.75285 0.75414 0.75467 0.75776 0.76172 0.76314 0.76354 0.76691 0.76845 0.77224 0.77606 0.78052 0.78364 0.78476 0.78631 0.78966 0.79608 0.79936 0.80065 0.80445 0.80851 0.81246 0.81350 0.81578 0.81820 0.82988 0.83264 0.83843 0.84060 0.84670 0.84869 0.85460 0.86256 0.86461 0.86895 0.87470 0.88765 0.88937 0.89274 0.90169 0.90558 0.90790 0.92013 0.92250 0.93134 0.93947 0.94957 0.95839 0.96800 0.96994 0.97235 0.98406 0.99049 1.00234 1.01675 1.01759 1.04598 1.05346 1.05773 1.07076 1.08314 1.09648 1.09978 1.11262 1.12150 1.12225 1.13868 1.15848 1.17682 1.17874 1.19502 1.20172 1.20813 1.21797 1.22468 1.23044 1.23509 1.24083 1.25328 1.25577 1.26394 1.26907 1.27457 1.27708 1.28981 1.29446 1.29866 1.30694 1.31897 1.32562 1.33572 1.34141 1.35231 1.36664 1.37856 1.38505 1.39785 1.42562 1.43644 1.44594 1.45027 1.45922 1.46466 1.48827 1.49931 1.50433 1.50757 1.52629 1.53618 1.55169 1.56555 1.57013 1.58350 1.58865 1.59868 1.60703 1.61141 1.61183 1.61845 1.61923 1.62232 1.62893 1.63023 1.63569 1.64014 1.64205 1.64924 1.65155 1.65595 1.66038 1.67262 1.68132 1.68642 1.68970 1.69515 1.70052 1.71136 1.71991 1.72285 1.72583 1.73623 1.75682 1.76556 1.77157 1.78477 1.79114 1.79910 1.80350 1.81509 1.82126 1.82687 1.83242 1.83788 1.84311 1.84716 1.84889 1.85095 1.85932 1.86362 1.87113 1.87286 1.87513 1.87601 1.88196 1.88633 1.88950 1.89086 1.89565 1.89679 1.89953 1.90265 1.90375 1.90827 1.91296 1.91667 1.92145 1.92806 1.93304 1.94085 1.94472 1.95539 1.95960 1.96739 1.97253 1.98511 1.98740 2.00482 2.01074 2.03007 2.04047 2.04653 2.05014 2.06263 2.06863 2.07199 2.07684 2.08536 2.08876 2.09653 2.10246 2.11054 2.11630 2.11776 2.12366 2.12852 2.13693 2.14099 2.14310 2.15719 2.17827 2.17995 2.19350 2.19653 2.20867 2.21223 2.22612 2.23113 2.24050 2.24093 2.25570 2.25822 2.27012 2.27690 2.27978 2.29272 2.29695 2.32049 2.32450 2.33624 2.33994 2.34498 2.35040 2.35192 2.35865 2.36173 2.37254 2.37887 2.38411 2.39068 2.39962 2.40430 2.41274 2.42165 2.43715 2.44258 2.45481 2.46515 2.48884 2.49309 2.50188 2.51274 2.52043 2.52325 2.52939 2.53122 2.53853 2.54393 2.55735 2.57459 2.58138 2.58528 2.59041 2.59436 2.60225 2.60439 2.62391 2.62433 2.63936 2.65614 2.65666 2.66494 2.68192 2.69972 2.71094 2.71468 2.71815 2.73779 2.75072 2.75666 2.76617 2.76794 2.78313 2.79018 2.80090 2.81147 2.81900 2.82259 2.82940 2.83269 2.83803 2.83867 2.84115 2.84533 2.84986 2.85532 2.86855 2.88359 2.92247 2.93013 2.93585 2.94243 2.95805 2.96603 2.97147 2.98126 3.01123 3.02765 3.03298 3.03876 3.04202 3.04945 3.05440 3.06001 3.06416 3.07119 3.07334 3.07372 3.13534 3.14660 3.15585 3.19210 3.19731 3.19972 3.20427 3.21593 3.24339 3.25286 3.28312 3.31775 3.34527 3.40359 3.41869 3.43297 3.45575 3.46721 3.47803 3.60439 3.61387 3.63120</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">8.06595360e-01 -6.70808740e-01 -1.17175839e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.32410443e+02 1.86046979e+00 2.95967615e+02 9.16415196e+00 -1.56040864e+00 2.51079671e+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">-1609.4521 -2.5861 -0.0008 0.0001 0.0008 4.4410 6.9087 33.7221 35.9787</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="183">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.468100</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.498521</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.083903</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6831</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.9282 -157.2293 -172.2561</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1503 -6.7802 -3.0710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5430 5.2419 -9.7849 -0.1503 -6.7802 -3.0710</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.6340 -3.8082 2.9346 11.0172 -12.4933 19.0898 -7.8249 -13.6094 -25.5046 6.1905</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6575.4061 -4234.6176 -2005.6157 -36.1303 -28.3588 23.6534 -85.6191 -75.8351 -6.0916 -1778.8425 -1443.6786 -1040.4861 -13.0383 -55.5104 -8.9019</array>
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               <property dictRef="cc:virtualorbs">
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H27B3N6.C3H8N/c1-10-7-11(2)20-17-22-13(4)9-15(6)24(22)18-23-14(5)8-12(3)21(23)16-19(10)20;1-4(2)3/h7-9H,16-18H2,1-6H3;1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,24,15,20,19,12,22,17,11,13,23,16,21,18,1,2,3,4,5,9,6,8,7;57,53,58,52/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18)(19,20,21,22,23,24);(2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.4,18.4;1.3/rA:63nB4B4B4NNNNNNCC3C3C3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHNCHHHC3CHHHHH/rB:;;s1;s2s4;s2;s3s6;s3;s1s8;;s4s10;s11;s5s12;s13;;s6s15;s16;s7s17;s18;;s8s20;s21;s9s22;s23;s1;s1;s2;s2;s3;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s17;s19;s19;s19;s20;s20;s20;s22;s24;s24;s24;s3;;s52;s53;s53;s53;s52;s52;s58;s58;s58;s57;s57;/rC:-1.3598,1.494,.5136;.1181,-.7807,-1.0509;1.6947,.5562,1.3303;-1.3237,.0363,.9408;-.7877,-.963,.2016;1.5991,-1.1412,-.6428;2.2569,-.5979,.409;1.2561,1.7548,.4275;-.0093,2.1703,.1739;-2.6957,.3055,3.0137;-1.9886,-.5003,1.9786;-1.874,-1.8878,1.9004;-1.1048,-2.1398,.7716;-.6527,-3.4497,.223;2.012,-2.8328,-2.444;2.3951,-2.0489,-1.2326;3.5934,-2.1045,-.5237;3.4662,-1.1775,.5088;4.4645,-.8549,1.571;3.5954,2.4331,-.1229;2.1149,2.601,-.178;1.3827,3.5948,-.8133;.0442,3.2896,-.5682;-1.1772,4.0151,-1.0177;-2.0004,2.1675,1.2944;-2.1183,1.3728,-.688;.0515,.342,-1.4898;-.2187,-1.6036,-1.8824;2.6354,.9362,1.9994;-2.0325,1.0713,3.4402;-3.0389,-.3558,3.8201;-3.5703,.8235,2.5944;-2.2897,-2.6185,2.5886;-1.0677,-4.2685,.8242;.4446,-3.5322,.2371;-.9834,-3.5752,-.8185;2.8541,-3.4676,-2.7484;1.7481,-2.1731,-3.2819;1.1421,-3.4757,-2.2488;4.45,-2.7396,-.7324;4.046,-1.0082,2.575;5.3425,-1.5032,1.4533;4.7928,.1922,1.511;4.0798,3.2304,-.7006;3.9608,2.4777,.9136;3.9038,1.4643,-.5433;1.7697,4.4338,-1.3848;-.8911,4.907,-1.5898;-1.8062,3.3715,-1.6489;-1.7919,4.3275,-.1606;.7955,.1687,2.036;-3.5866,-.342,-1.0126;-4.7321,.0023,-.2213;-4.9614,-.804,.4945;-4.5185,.9152,.356;-5.648,.193,-.8266;-2.9679,.7286,-1.6926;-3.6162,-1.6357,-1.6396;-2.6312,-1.8557,-2.0782;-3.8254,-2.4137,-.886;-4.3794,-1.7261,-2.445;-3.6413,1.5282,-2.0533;-2.2558,.3993,-2.457;</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=78_TMA_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="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 1 1 1 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">11.0093053 11.0093053 11.0093053 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="63">3 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 1 1 1 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="63">2.7500000 2.7500000 2.7500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 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:  "78_TMA_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">1533</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">1358</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1358</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2023</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1533</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">103</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2908.2889101435</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">63</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <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">-0.0741946930</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">C18H35B3N7(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">0.2344728 0.1687251 0.1293770</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1521 1521 1521 1521 1521 MxSgAt= 63 MxSgA2= 63.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">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">-1164.33506685451</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.63001955902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294952704508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93503201873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305012459717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93539295447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000360935740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93555211024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159155767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93559791394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045803700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93559975156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001837625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93560025056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000498993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93560038752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93560043996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93560045762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93560046355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93560046614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93560046683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93560046693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.93560046694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1164.93560047</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.158271059561e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.521236576795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.289815201317e+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=  3140994784 LenY=  3138643162</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">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="63">B B B N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H N C H H H C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="63">11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 1 1 1 13 13 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">0.11693 -0.00038 -0.00012 -0.02158 0.00736 0.00060 0.00013 0.01237 -0.00210 -0.00097 0.00627 -0.00288 0.00176 -0.00130 0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00058 0.00186 -0.00261 0.00664 -0.00120 -0.00404 -0.02480 -0.00009 0.00008 -0.00008 0.00063 0.00022 0.00156 0.00018 0.00002 0.00098 0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 0.00086 0.00071 0.00008 0.00030 0.00042 0.00145 0.00002 0.03158 -0.00155 0.00017 0.00045 0.00204 0.23694 0.02747 0.00103 -0.00043 0.00145 -0.00168 -0.00672</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">167.72600 -0.55169 -0.16903 -6.97209 2.37876 0.19496 0.04090 3.99523 -0.67966 -1.09539 7.04445 -3.24298 1.97666 -1.46569 0.01534 0.00931 -0.03462 0.02580 -0.00354 -0.64992 2.09631 -2.93017 7.46579 -1.35354 -18.06591 -110.83925 -0.38172 0.36175 -0.35522 2.81447 0.98559 6.97946 0.80788 0.11123 4.38413 4.49292 0.00923 -0.00590 -0.00216 -0.01594 -0.01637 -0.00801 -0.00233 0.25046 3.86392 3.18399 0.35818 1.32389 1.87629 6.49498 0.07508 10.20502 -1.73824 0.77377 1.98978 9.12765 266.36711 30.88644 4.61889 -1.90336 6.50038 -7.50997 -30.04507</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">59.84881 -0.19686 -0.06031 -2.48781 0.84880 0.06957 0.01459 1.42560 -0.24252 -0.39086 2.51363 -1.15718 0.70532 -0.52299 0.00547 0.00332 -0.01235 0.00920 -0.00126 -0.23191 0.74801 -1.04556 2.66398 -0.48298 -6.44637 -39.55020 -0.13621 0.12908 -0.12675 1.00427 0.35168 2.49044 0.28827 0.03969 1.56437 1.60319 0.00329 -0.00211 -0.00077 -0.00569 -0.00584 -0.00286 -0.00083 0.08937 1.37874 1.13613 0.12781 0.47240 0.66951 2.31757 0.02679 3.64140 -0.62025 0.27610 0.71000 3.25697 95.04641 11.02105 1.64813 -0.67917 2.31950 -2.67975 -10.72083</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="63">55.94737 -0.18402 -0.05638 -2.32564 0.79347 0.06503 0.01364 1.33266 -0.22671 -0.36538 2.34978 -1.08174 0.65934 -0.48890 0.00512 0.00311 -0.01155 0.00860 -0.00118 -0.21679 0.69925 -0.97740 2.49032 -0.45149 -6.02614 -36.97199 -0.12733 0.12067 -0.11849 0.93880 0.32876 2.32810 0.26948 0.03710 1.46239 1.49868 0.00308 -0.00197 -0.00072 -0.00532 -0.00546 -0.00267 -0.00078 0.08355 1.28886 1.06206 0.11948 0.44160 0.62586 2.16649 0.02504 3.40403 -0.57982 0.25810 0.66372 3.04466 88.85051 10.30261 1.54069 -0.63489 2.16829 -2.50506 -10.02196</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="63">-0.047870 0.002088 0.002065 -0.037123 0.022945 0.001752 0.001221 0.010432 0.031151 -0.000808 0.053482 -0.009610 0.020714 -0.000529 0.000314 0.000624 0.000565 0.000794 0.000533 0.001971 -0.018126 0.006636 -0.024613 -0.002579 -0.004838 -0.001232 0.005173 0.000501 0.001108 -0.002465 -0.000867 -0.000108 -0.001371 -0.000860 -0.000022 -0.000969 0.000210 0.000339 0.000087 0.000366 0.000428 0.000374 0.000583 0.001328 0.001286 0.001418 0.000681 -0.001179 -0.003887 -0.002553 0.001293 0.058305 0.004653 0.001938 0.003821 0.005418 -0.028100 -0.011712 -0.003016 -0.002912 -0.001794 -0.001436 0.007110</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="63">-0.122286 0.000182 -0.000938 0.041386 -0.008821 -0.000319 0.000046 -0.005457 0.005648 -0.001217 -0.039377 0.008754 -0.022516 0.001361 0.000057 0.000077 -0.000118 -0.000207 -0.000217 -0.001107 -0.007906 -0.000843 0.008607 0.004780 -0.008433 -0.056366 -0.003135 0.000669 -0.000793 -0.001424 -0.001331 -0.002226 0.000738 0.001790 0.000903 0.001691 0.000035 -0.000103 0.000301 -0.000061 -0.000227 -0.000144 -0.000281 -0.000582 -0.000767 -0.000563 0.000080 0.002300 0.005370 0.005459 -0.000785 -0.093084 -0.003081 -0.002150 -0.005125 -0.002810 -0.142104 0.021308 0.005716 0.005576 0.003228 0.011039 -0.025995</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="63">0.170156 -0.002270 -0.001128 -0.004263 -0.014124 -0.001433 -0.001268 -0.004976 -0.036799 0.002025 -0.014106 0.000856 0.001802 -0.000831 -0.000371 -0.000701 -0.000447 -0.000587 -0.000316 -0.000864 0.026032 -0.005793 0.016006 -0.002201 0.013271 0.057598 -0.002038 -0.001170 -0.000315 0.003889 0.002197 0.002334 0.000633 -0.000931 -0.000881 -0.000722 -0.000245 -0.000236 -0.000389 -0.000304 -0.000201 -0.000230 -0.000302 -0.000745 -0.000520 -0.000855 -0.000760 -0.001121 -0.001483 -0.002906 -0.000507 0.034779 -0.001572 0.000212 0.001304 -0.002608 0.170204 -0.009596 -0.002701 -0.002664 -0.001435 -0.009604 0.018885</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="63">-0.002619 -0.003589 -0.000826 -0.009335 -0.020582 -0.001136 -0.000857 -0.020499 -0.003557 0.000381 0.015114 0.000644 -0.000599 -0.001220 -0.000695 -0.000846 -0.000532 -0.000592 -0.000291 -0.000038 -0.000339 0.003028 0.012017 0.001375 -0.010836 0.041788 -0.003043 -0.002616 -0.000240 0.000141 0.000278 -0.000038 -0.000065 -0.000550 -0.001334 -0.001078 -0.000456 -0.000671 -0.000794 -0.000365 -0.000272 -0.000233 -0.000209 0.000606 0.000180 -0.000281 0.000960 0.000807 0.002291 -0.000117 -0.001286 -0.002208 0.003113 0.002591 -0.000388 0.001244 0.221179 -0.000843 -0.002800 0.002253 0.003921 -0.026833 -0.007752</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="63">0.148111 -0.000682 0.001252 -0.055154 0.015332 -0.000529 0.000424 -0.023770 -0.006371 -0.001712 0.051880 -0.008626 0.035971 0.000211 -0.000375 -0.000217 -0.000016 0.000243 0.000273 0.000104 -0.002078 0.002240 0.007398 -0.000785 -0.002955 0.104985 -0.003155 -0.000915 0.001006 -0.001041 -0.001200 -0.002460 -0.000330 0.000255 -0.000022 -0.000012 -0.000239 -0.000555 -0.000332 -0.000037 0.000380 0.000158 0.000296 -0.000286 0.000721 -0.000146 -0.000030 0.000092 0.000868 0.000160 0.002133 0.139715 -0.006029 -0.003242 -0.006291 -0.002261 0.366217 -0.002492 -0.000981 0.000539 0.002043 0.028565 -0.018925</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="63">-0.001215 0.000828 -0.000571 -0.004382 -0.010466 0.000095 -0.000582 0.009832 -0.039334 -0.001253 0.005373 -0.000489 -0.000103 0.000017 0.000305 0.000203 0.000048 -0.000070 -0.000122 0.000093 0.024841 -0.006434 0.041011 -0.002296 0.013138 0.052764 0.002172 0.001128 -0.000376 -0.000024 -0.000647 -0.000090 -0.000932 -0.000380 -0.000013 0.000519 0.000202 0.000435 0.000373 0.000024 -0.000158 -0.000068 -0.000099 -0.000015 -0.000016 0.000041 -0.000743 -0.001300 -0.004669 0.000386 -0.001272 -0.004918 -0.001295 -0.001653 0.000857 -0.000323 0.297972 0.006831 0.003479 -0.001351 0.002958 -0.003764 0.028346</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">0.672 0.6604 -0.3352 -0.5872 0.7509 0.3021 0.4513 -0.0062 0.8924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1243 -0.1207 0.2451</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.288 -20.67 41.958</vector3>
                     <vector3 dictRef="g:coupling.g">-7.596 -7.376 14.972</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.101 -6.895 13.996</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.4314 0.6916 -0.5793 0.4502 0.3915 0.8025 0.7818 -0.607 -0.1425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0022 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.471 -0.385 0.856</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.137 0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.128 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">-0.1923 0.448 0.8731 0.3705 0.857 -0.3581 0.9087 -0.2546 0.3308</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0011 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.29 -0.181 0.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.065 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.06 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.7998 0.0836 0.5944 -0.5434 -0.3198 0.7762 -0.255 0.9438 0.2103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0791 0.0362 0.0429</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.05 1.395 1.656</vector3>
                     <vector3 dictRef="g:coupling.g">-1.088 0.498 0.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.017 0.465 0.552</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.0366 0.6475 0.7612 0.5382 0.6291 -0.5609 0.8421 -0.4302 0.3254</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0223 -0.0171 0.0394</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.86 -0.659 1.519</vector3>
                     <vector3 dictRef="g:coupling.g">-0.307 -0.235 0.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.287 -0.22 0.507</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.1941 0.1061 0.9752 0.3707 0.9125 -0.173 0.9082 -0.3951 -0.1378</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -8.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.059 -0.031 0.09</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.011 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.01 0.03</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.0421 0.3331 0.942 0.5236 0.8103 -0.2631 0.8509 -0.4821 0.2085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -3.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.012 0.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.004 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.004 0.023</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.6692 0.4075 0.6214 0.0766 0.794 -0.6031 0.7392 -0.4512 -0.5001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0241 -0.0149 0.039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.93 -0.575 1.505</vector3>
                     <vector3 dictRef="g:coupling.g">-0.332 -0.205 0.537</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.31 -0.192 0.502</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.079 0.5107 0.8561 -0.0792 0.8593 -0.5052 0.9937 0.0279 -0.1084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0608 0.0291 0.0317</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.347 1.122 1.224</vector3>
                     <vector3 dictRef="g:coupling.g">-0.837 0.401 0.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.783 0.374 0.408</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.5746 0.6652 0.4768 0.7148 -0.6916 0.1034 -0.3985 -0.2814 0.8729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.24 -0.191 0.431</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.068 0.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 -0.064 0.144</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">-0.4344 0.642 0.6318 0.2213 0.7559 -0.6161 0.8731 0.1278 0.4704</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0443 -0.0393 0.0836</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.947 -5.278 11.225</vector3>
                     <vector3 dictRef="g:coupling.g">-2.122 -1.883 4.005</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.984 -1.761 3.744</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.8716 -0.0138 0.4901 -0.4749 0.2247 0.8509 0.1219 0.9743 -0.1893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 0.0055 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.942 0.744 1.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.693 0.265 0.428</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.648 0.248 0.4</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">-0.609 -0.0823 0.7889 -0.0443 0.9966 0.0698 0.7919 -0.0076 0.6106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.026 -0.0225 0.0485</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.483 -3.019 6.502</vector3>
                     <vector3 dictRef="g:coupling.g">-1.243 -1.077 2.32</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.162 -1.007 2.169</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">0.8075 0.3838 -0.448 0.391 0.2203 0.8936 -0.4417 0.8967 -0.0278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.099 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.035 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.033 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.4434 0.0599 0.8943 0.522 0.7939 -0.3119 0.7287 -0.6051 -0.3207</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.072 -0.07 0.142</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.023 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">0.0188 -0.2201 0.9753 0.6023 0.7811 0.1647 0.798 -0.5843 -0.1473</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.101 -0.071 0.172</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.025 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.024 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.2213 -0.4548 0.8626 0.4268 0.7502 0.5051 0.8769 -0.4799 -0.0281</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.052 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.017 0.038</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">-0.231 -0.1633 0.9592 0.3723 0.896 0.2422 0.8989 -0.413 0.1462</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.063 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.023 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.021 0.05</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">-0.163 0.3416 0.9256 0.3891 0.8844 -0.2579 0.9067 -0.3181 0.2771</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.055 -0.042 0.096</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.015 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.014 0.032</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">0.0224 0.9445 -0.3277 -0.0304 0.3283 0.9441 0.9993 -0.0112 0.0361</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.112 0.265</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.04 0.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.037 0.088</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">-0.2194 0.8594 -0.4619 0.975 0.21 -0.0724 -0.0348 0.4662 0.884</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0212 -0.018 0.0392</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.841 -2.421 5.262</vector3>
                     <vector3 dictRef="g:coupling.g">-1.014 -0.864 1.878</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.948 -0.808 1.755</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">-0.1997 0.5686 0.798 -0.271 0.7506 -0.6026 0.9416 0.3366 -0.0042</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 0.0032 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.468 0.433 1.034</vector3>
                     <vector3 dictRef="g:coupling.g">-0.524 0.155 0.369</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.49 0.145 0.345</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">-0.605 0.6484 -0.4622 0.7786 0.3601 -0.5139 0.1668 0.6708 0.7227</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0318 -0.0239 0.0558</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.273 -3.212 7.485</vector3>
                     <vector3 dictRef="g:coupling.g">-1.525 -1.146 2.671</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.425 -1.072 2.497</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.6844 0.09 0.7236 0.706 -0.3299 -0.6267 0.1823 0.9397 -0.2893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0025 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.433 -0.339 0.772</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.121 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.113 0.258</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">0.5254 0.8061 -0.2722 0.8017 -0.3619 0.4758 -0.2851 0.4682 0.8364</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0199 -0.0017 0.0216</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.635 -0.907 11.542</vector3>
                     <vector3 dictRef="g:coupling.g">-3.795 -0.324 4.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.547 -0.303 3.85</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">0.8108 -0.3156 -0.4929 0.0922 0.9005 -0.425 0.578 0.2991 0.7593</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0813 -0.077 0.1583</vector3>
                     <vector3 dictRef="g:coupling.mhz">-43.387 -41.077 84.464</vector3>
                     <vector3 dictRef="g:coupling.g">-15.482 -14.657 30.139</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.472 -13.702 28.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.0787 0.8309 -0.5509 0.476 0.4542 0.7531 0.8759 -0.3215 -0.3597</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0027 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.595 -1.452 4.047</vector3>
                     <vector3 dictRef="g:coupling.g">-0.926 -0.518 1.444</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.866 -0.484 1.35</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.647 0.7211 -0.2476 0.3793 -0.0228 0.925 -0.6614 0.6924 0.2883</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.102 -0.839 1.941</vector3>
                     <vector3 dictRef="g:coupling.g">-0.393 -0.299 0.693</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.367 -0.28 0.647</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">-0.2284 0.7126 0.6633 0.4349 0.6842 -0.5854 0.871 -0.1548 0.4663</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -6.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.569 -0.333 0.901</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.119 0.322</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.111 0.301</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.9816 -0.1102 0.1559 0.1075 0.9939 0.0257 -0.1578 -0.0084 0.9874</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0014 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.412 -0.752 2.164</vector3>
                     <vector3 dictRef="g:coupling.g">-0.504 -0.268 0.772</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.471 -0.251 0.722</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">-0.3043 0.9502 0.0681 0.896 0.2612 0.3592 -0.3235 -0.1703 0.9308</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.782 -0.676 1.458</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.241 0.52</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.225 0.486</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">0.1068 0.9913 0.077 0.8432 -0.1314 0.5213 -0.5268 -0.0092 0.8499</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.193 -0.866 2.06</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.309 0.735</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.398 -0.289 0.687</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">0.9714 0.1171 0.2065 -0.2295 0.6852 0.6913 0.0606 0.7189 -0.6925</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -2.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.773 -0.097 0.87</vector3>
                     <vector3 dictRef="g:coupling.g">-0.276 -0.034 0.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.258 -0.032 0.29</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">-0.69 -0.0355 0.723 0.6951 0.2462 0.6755 -0.202 0.9686 -0.1452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.617 -0.43 1.047</vector3>
                     <vector3 dictRef="g:coupling.g">-0.22 -0.153 0.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.206 -0.143 0.349</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.7879 0.5603 0.2556 -0.2077 -0.149 0.9668 -0.5797 0.8148 0.001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.522 -0.467 0.988</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.166 0.353</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.174 -0.156 0.33</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8972 0.3572 -0.2598 0.3024 -0.0681 0.9507 -0.3219 0.9316 0.1691</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.744 -0.407 1.152</vector3>
                     <vector3 dictRef="g:coupling.g">-0.266 -0.145 0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.248 -0.136 0.384</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">-0.0076 -0.4707 0.8823 0.6827 0.6422 0.3485 0.7306 -0.605 -0.3164</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.187 -0.182 0.369</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.065 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.061 0.123</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">0.1666 0.758 -0.6306 0.6726 0.3802 0.6348 0.721 -0.53 -0.4465</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.327 -0.3 0.627</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.107 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.1 0.209</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">0.7657 0.639 0.0735 0.1439 -0.2815 0.9487 -0.6269 0.7159 0.3075</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.324 -0.293 0.617</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.105 0.22</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.098 0.206</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.0065 -0.0893 0.996 0.4996 0.8631 0.0741 0.8662 -0.4971 -0.0502</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.164 -0.144 0.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.051 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.048 0.103</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.2786 0.3876 0.8787 0.4375 0.8657 -0.2432 0.855 -0.3167 0.4108</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.209 -0.171 0.38</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.061 0.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.057 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.1458 0.2448 0.9586 0.392 0.9039 -0.1712 0.9083 -0.3508 0.2278</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.145 -0.124 0.268</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.044 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.048 -0.041 0.09</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">-0.1854 0.3965 0.8991 0.315 0.8907 -0.3278 0.9308 -0.2224 0.2901</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.217 -0.17 0.387</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.061 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.057 0.129</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">0.2674 -0.596 0.7571 -0.1347 0.7549 0.6418 0.9541 0.2736 -0.1215</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.375 0.82</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.134 0.293</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.125 0.274</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.2756 0.7199 0.637 -0.1907 -0.6905 0.6978 0.9422 0.0708 0.3276</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.453 -0.374 0.827</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.133 0.295</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 -0.125 0.276</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">0.0533 -0.0841 0.995 0.1427 0.9869 0.0758 0.9883 -0.138 -0.0646</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.462 -0.32 0.783</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.114 0.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.107 0.261</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">-0.2706 0.5885 0.7619 0.6035 -0.5129 0.6105 0.7501 0.625 -0.2164</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -2.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.706 -0.088 0.795</vector3>
                     <vector3 dictRef="g:coupling.g">-0.252 -0.032 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.236 -0.029 0.265</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">-0.5664 0.3484 0.7469 0.8044 0.0362 0.593 0.1796 0.9366 -0.3008</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.959 -0.574 1.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.342 -0.205 0.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.191 0.511</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.7273 -0.3868 -0.5669 0.6716 0.2312 0.7039 0.1411 0.8927 -0.428</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0022 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.085 -1.168 4.253</vector3>
                     <vector3 dictRef="g:coupling.g">-1.101 -0.417 1.517</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.029 -0.389 1.419</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">-0.3572 -0.0476 0.9328 0.9339 -0.0036 0.3575 -0.0136 0.9989 0.0457</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0025 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.594 -1.329 2.923</vector3>
                     <vector3 dictRef="g:coupling.g">-0.569 -0.474 1.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.532 -0.443 0.975</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">-0.3421 0.4575 0.8208 0.5609 0.8002 -0.2122 0.7539 -0.3878 0.5304</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.123 -0.72 1.843</vector3>
                     <vector3 dictRef="g:coupling.g">-0.401 -0.257 0.658</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.375 -0.24 0.615</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">-0.4969 0.6648 0.5578 0.4598 0.7468 -0.4805 0.736 -0.0177 0.6768</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0956 -0.0913 0.1868</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.686 -3.52 7.206</vector3>
                     <vector3 dictRef="g:coupling.g">-1.315 -1.256 2.571</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.229 -1.174 2.404</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.5574 -0.3179 0.7669 -0.0436 0.9113 0.4094 0.8291 0.2616 -0.4941</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0038 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.727 -0.511 1.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.259 -0.183 0.442</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.242 -0.171 0.413</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.4133 0.9095 0.045 0.5232 0.1968 0.8292 0.7453 0.3663 -0.5572</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0022 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.819 -1.188 3.007</vector3>
                     <vector3 dictRef="g:coupling.g">-0.649 -0.424 1.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.607 -0.396 1.003</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.1318 0.9592 -0.2502 0.6233 0.2765 0.7315 0.7708 -0.0596 -0.6343</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0037 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.825 -1.992 4.817</vector3>
                     <vector3 dictRef="g:coupling.g">-1.008 -0.711 1.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.942 -0.664 1.607</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">0.2559 -0.0164 0.9666 -0.1324 0.9898 0.0519 0.9576 0.1413 -0.2511</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.003 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.708 -1.597 3.305</vector3>
                     <vector3 dictRef="g:coupling.g">-0.609 -0.57 1.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.57 -0.533 1.103</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">0.0139 0.8509 -0.5251 0.8379 -0.2965 -0.4583 0.5456 0.4336 0.7171</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3224 -0.3066 0.629</vector3>
                     <vector3 dictRef="g:coupling.mhz">-43.258 -41.148 84.407</vector3>
                     <vector3 dictRef="g:coupling.g">-15.436 -14.683 30.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-14.429 -13.726 28.155</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.7605 -0.1067 0.6405 -0.6481 -0.1839 0.739 -0.0389 0.9771 0.209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 -0.0091 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.837 -1.223 3.06</vector3>
                     <vector3 dictRef="g:coupling.g">-0.656 -0.436 1.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.613 -0.408 1.021</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">-0.1796 -0.3785 0.908 0.9474 0.182 0.2633 -0.265 0.9075 0.3259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0038 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.111 -2.042 4.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.753 -0.729 1.482</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.704 -0.681 1.385</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">0.785 -0.2625 -0.5611 0.5758 -0.0247 0.8172 0.2284 0.9646 -0.1318</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0022 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.161 -1.197 3.358</vector3>
                     <vector3 dictRef="g:coupling.g">-0.771 -0.427 1.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.721 -0.399 1.12</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8878 -0.3637 -0.2821 0.0822 -0.4779 0.8746 0.4529 0.7996 0.3944</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0029 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.16 -1.525 3.686</vector3>
                     <vector3 dictRef="g:coupling.g">-0.771 -0.544 1.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.721 -0.509 1.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">0.7037 0.3266 -0.6311 0.2605 0.7077 0.6567 0.6611 -0.6265 0.4129</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0395 -0.0023 0.0418</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.079 -1.243 22.322</vector3>
                     <vector3 dictRef="g:coupling.g">-7.522 -0.443 7.965</vector3>
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                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
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                     <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">PT37214.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-23T20:00:41.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
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               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1256">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="1255">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
