<?xml version="1.0" encoding="UTF-8"?>
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        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
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        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/"
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        convention="convention:compchem"
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         <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-NODO02</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CECILIA</scalar>
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               <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">10-Jul-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
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               </parameter>
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                  <scalar dataType="xsd:integer">67</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">106</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">107</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">596</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">195</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">195</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H38BN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H38BN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
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                  <scalar dataType="xsd:string">FOpt</scalar>
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                  <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</scalar>
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               <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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               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=8Cl_TMA_add2.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=8Cl_TMA_add2.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=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=1,74=-58/1,2,3</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">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=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">1/18=20,19=15,26=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="67">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="67">14 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 12 1 12 1 12 1 12 1 12 12 12 1 12 1 12 1 12 1 12 12 1 1 1 11 12 14 1 1 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="67">14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="67">2 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 1 0 1 0 1 0 1 0 0 1 1 1 3 0 2 1 1 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="67">-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 -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="72">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 R67 R68 R69 R70 R71 R72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 1 2 2 3 3 3 4 4 4 7 7 8 8 8 12 12 12 16 16 16 19 19 19 23 23 23 24 26 26 26 30 30 30 31 31 33 33 35 35 37 37 39 40 40 41 41 43 43 45 45 47 47 49 50 50 50 52 54 55 55 55 55 56 56 59 59 59 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 7 50 3 54 4 16 23 5 6 7 8 12 9 10 11 13 14 15 17 18 19 20 21 22 24 25 26 63 27 28 29 31 39 54 32 33 34 35 36 37 38 39 40 41 49 42 43 44 45 46 47 48 49 54 51 52 53 58 67 56 57 58 67 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="72">1.3342 1.4905 1.4505 1.524 1.5296 1.5438 1.5395 1.5555 1.0881 1.0885 1.5387 1.5307 1.5298 1.0904 1.0906 1.0898 1.091 1.0915 1.091 1.0925 1.0907 1.5259 1.092 1.0911 1.0922 1.091 1.0886 1.5261 1.9777 1.0922 1.0906 1.0923 1.3986 1.4262 1.5719 1.0805 1.3937 1.0835 1.3935 1.0831 1.3931 1.0838 1.3892 1.4678 1.3895 1.422 1.0838 1.3938 1.0831 1.3947 1.0835 1.3933 1.082 1.3978 1.57 1.0895 1.0839 1.091 1.9973 1.18 1.3969 1.1006 1.0973 2.1171 1.4425 1.439 1.0986 1.1033 1.1048 1.101 1.1013 1.1106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">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 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">2 2 7 1 1 3 2 2 2 4 4 16 3 3 3 5 5 6 1 1 1 4 4 8 7 7 7 9 9 10 7 7 7 13 13 14 3 3 3 17 17 18 16 16 16 20 20 21 3 3 3 24 24 25 23 23 23 23 27 27 28 31 31 39 30 30 32 31 31 34 33 33 36 35 35 38 30 30 37 39 39 41 40 40 42 41 41 44 43 43 46 45 45 48 40 40 47 1 1 1 51 51 52 50 2 2 2 30 30 49 56 56 56 57 57 58 55 55 59 52 56 56 56 61 61 62 56 56 56 64 64 65 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 24 26 26 26 26 26 26 30 30 30 31 31 31 33 33 33 35 35 35 37 37 37 39 39 39 40 40 40 41 41 41 43 43 43 45 45 45 47 47 47 49 49 49 50 50 50 50 50 50 52 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 58 59 59 59 59 59 59 60 60 60 60 60 60 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">7 50 50 3 54 54 4 16 23 16 23 23 5 6 7 6 7 7 4 8 12 8 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 63 27 28 29 28 29 29 39 54 54 32 33 33 34 35 35 36 37 37 38 39 39 37 40 40 41 49 49 42 43 43 44 45 45 46 47 47 48 49 49 47 54 54 51 52 53 52 53 53 58 30 49 67 49 67 67 57 58 67 58 67 67 59 60 60 55 61 62 63 62 63 63 64 65 66 65 66 66 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="133">115.5774 125.0694 119.1086 108.2882 124.8811 126.7165 102.8781 113.8716 106.7891 111.876 110.1065 110.932 111.7375 110.2128 106.9156 107.3193 111.223 109.44 101.7369 111.5812 109.2088 112.9038 111.4361 109.7251 111.7289 108.9117 111.684 107.5805 108.5679 108.2248 110.6358 109.2796 111.7966 108.3656 108.8185 107.8444 107.6636 108.9618 115.6984 106.3366 108.9536 108.8274 112.2016 111.5488 110.1264 107.7165 107.3829 107.6615 108.0404 109.0174 115.3178 105.7231 109.2137 109.0969 122.4133 112.0234 111.9135 109.8292 107.8833 107.4859 107.5004 117.0833 135.3915 107.4872 120.6932 121.232 118.073 119.7042 120.5157 119.78 120.0891 119.8821 120.0286 119.9661 119.5093 120.5244 121.7765 110.6842 127.5297 128.0795 110.3347 121.5288 120.6773 119.3797 119.936 119.9505 120.0694 119.9719 119.7179 120.4178 119.8638 118.6449 120.8811 120.4703 117.6609 107.9645 134.0353 111.6169 109.5714 109.2735 109.2833 108.3156 108.7256 127.546 131.0032 125.2912 89.3124 103.4375 92.546 93.8182 113.0176 113.3109 114.0228 112.3126 112.5208 89.629 119.4816 117.5957 114.853 115.3566 109.9042 109.8466 113.2777 108.0912 107.7202 107.8416 109.8882 110.3303 113.0511 107.6887 107.7074 107.9938 159.1977</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A134 A135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">191.1708</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.2572</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="205">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="205">7 7 50 50 2 2 2 50 50 50 2 2 2 7 7 7 1 1 1 54 54 54 1 1 1 3 3 3 2 2 2 16 16 16 23 23 23 2 2 2 4 4 4 23 23 23 2 2 2 4 4 4 16 16 16 3 3 3 5 5 5 6 6 6 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 3 3 3 17 17 17 18 18 18 3 25 26 3 3 3 24 24 24 25 25 25 23 39 39 54 54 31 31 54 54 31 31 31 39 39 39 30 30 32 32 31 31 34 34 33 33 36 36 35 35 38 38 30 30 37 37 39 39 49 49 39 39 41 41 40 40 42 42 41 41 44 44 43 43 46 46 45 45 48 48 40 40 40 47 47 47 1 51 53 50 2 2 2 30 30 30 49 49 49 57 57 58 58 67 67 56 57 67 55 55 55 60 60 60 55 55 55 59 59 59 56 61 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="205">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 43 43 43 43 45 45 45 45 47 47 47 47 49 49 49 49 49 49 50 50 50 52 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="205">2 2 2 2 7 7 7 7 7 7 50 50 50 50 50 50 3 3 3 3 3 3 54 54 54 54 54 54 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 24 24 24 26 26 26 26 26 26 26 26 26 63 31 31 31 31 39 39 39 39 54 54 54 54 54 54 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 41 41 41 41 49 49 49 49 43 43 43 43 45 45 45 45 47 47 47 47 49 49 49 49 54 54 54 54 54 54 52 52 52 58 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 63 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="205">3 54 3 54 4 8 12 4 8 12 51 52 53 51 52 53 4 16 23 4 16 23 30 49 67 30 49 67 5 6 7 5 6 7 5 6 7 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 1 8 12 1 8 12 1 8 12 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 63 63 63 27 28 29 27 28 29 27 28 29 59 32 33 32 33 37 40 37 40 2 49 67 2 49 67 34 35 34 35 36 37 36 37 38 39 38 39 30 40 30 40 41 49 41 49 42 43 42 43 47 54 47 54 44 45 44 45 46 47 46 47 48 49 48 49 40 54 40 54 2 30 67 2 30 67 58 58 58 55 56 57 58 56 57 58 56 57 58 59 60 59 60 59 60 52 52 52 61 62 63 61 62 63 64 65 66 64 65 66 24 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="205">12.4349 -163.8955 -161.8078 21.8618 1.2153 -119.4247 119.0978 175.8232 55.1832 -66.2943 -121.6863 -0.4957 118.5344 64.2581 -174.5512 -55.5211 -20.2749 -141.5499 95.6579 155.9696 34.6946 -88.0977 -152.4063 34.5615 -59.6302 31.9416 -141.0906 124.7176 142.6744 -98.0957 20.7643 -94.7005 24.5293 143.3893 29.1445 148.3744 -92.7656 172.0391 -73.0287 49.93 55.9144 170.8466 -66.1947 -67.4659 47.4663 170.425 -61.7582 52.6799 175.7646 49.2412 163.6793 -73.236 173.6325 -71.9294 51.1553 -14.0722 105.6375 -130.341 -136.3055 -16.5957 107.4258 105.2882 -135.0021 -10.9805 -67.1089 174.1899 54.718 179.0254 60.3242 -59.1476 54.0687 -64.6325 175.8957 -53.9826 -173.2189 67.4721 57.6228 -61.6135 179.0775 -176.5782 64.1855 -55.1235 57.5288 -63.438 177.0819 -63.891 175.1423 55.6621 -179.4417 59.5916 -59.8886 114.5545 -2.0427 -119.3037 54.4757 -66.8409 173.8435 -67.3726 171.3108 51.9952 177.5182 56.2016 -63.114 -107.6469 179.5408 0.0547 -3.0348 177.4792 0.2073 -178.7453 -177.8966 3.1508 5.5338 179.6908 -85.7692 -176.8703 -2.7134 91.8267 179.6617 -0.3138 0.1627 -179.8129 -179.8381 0.3125 0.1863 -179.663 179.7647 -0.0533 -0.0848 -179.9028 -0.2093 178.555 179.9737 -1.262 174.9083 -2.3444 -3.9689 178.7784 3.1532 -175.8827 -179.8692 1.0949 174.7049 0.4585 -2.7582 -177.0045 179.9018 0.9416 0.8586 -178.1015 178.4984 -1.2534 -0.4616 179.7867 178.8124 -0.4955 -0.939 179.7531 2.4357 174.8129 -176.8596 -4.4824 175.9511 1.3522 -92.1864 3.0459 -171.553 94.9084 103.1828 -134.2279 -16.1848 -111.7324 -53.476 179.2544 64.1099 77.2723 -49.9973 -165.1418 -179.6043 53.126 -62.0185 -163.597 49.2325 -34.3825 178.4471 66.2397 -80.9307 114.74 -115.6869 -1.396 30.796 149.5992 -89.7452 178.824 -62.3729 58.2828 -165.7764 -47.1811 73.8622 45.5633 164.1586 -74.7982 94.0058 -27.7661 -144.2095</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="205">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <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">625</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">596</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">991</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">625</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2982.8858161034</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">67</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">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 81 out of a maximum of 402</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="195">0.00043 0.00073 0.00135 0.00169 0.00239 0.00269 0.00330 0.00361 0.00373 0.00402 0.00436 0.00501 0.00646 0.00818 0.00883 0.01019 0.01130 0.01163 0.01358 0.01392 0.01522 0.01589 0.01720 0.01810 0.01971 0.02008 0.02083 0.02139 0.02162 0.02166 0.02169 0.02174 0.02179 0.02184 0.02188 0.02204 0.02205 0.02253 0.02343 0.02608 0.02802 0.03030 0.03207 0.03367 0.03678 0.03818 0.04076 0.04360 0.04571 0.04735 0.05009 0.05146 0.05237 0.05344 0.05369 0.05378 0.05406 0.05554 0.05639 0.05688 0.05700 0.05732 0.05769 0.05866 0.06556 0.06751 0.06877 0.07192 0.07397 0.07478 0.07730 0.07816 0.07985 0.08278 0.08633 0.09048 0.09164 0.09927 0.10197 0.11229 0.11254 0.11757 0.12340 0.12444 0.12749 0.13063 0.14317 0.14387 0.15499 0.15589 0.15841 0.15953 0.15977 0.15984 0.15987 0.15996 0.15999 0.16000 0.16001 0.16006 0.16009 0.16015 0.16021 0.16041 0.16053 0.16069 0.16090 0.16118 0.16145 0.16179 0.16240 0.16702 0.18294 0.18787 0.19837 0.20989 0.21853 0.21995 0.22255 0.22640 0.22668 0.23496 0.24023 0.24565 0.24780 0.25096 0.25273 0.25450 0.27365 0.27993 0.28333 0.28795 0.29196 0.29436 0.29733 0.29827 0.30219 0.31251 0.31619 0.32863 0.33167 0.33370 0.33556 0.33559 0.33614 0.33755 0.33838 0.34032 0.34386 0.34519 0.34560 0.34569 0.34623 0.34631 0.34644 0.34684 0.34704 0.34718 0.34733 0.34773 0.34816 0.34889 0.35021 0.35068 0.35306 0.35384 0.35450 0.35539 0.35552 0.35578 0.35600 0.35618 0.35753 0.35946 0.36126 0.36230 0.36750 0.37496 0.37998 0.39617 0.40225 0.42245 0.42523 0.42848 0.44566 0.44618 0.46243 0.46490 0.46676 0.46701 0.47195 0.47530 0.48368 0.52890 0.62559</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-8.39095365e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.000355 0.000081</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">-1.235508e-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="72">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 R67 R68 R69 R70 R71 R72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 1 2 2 3 3 3 4 4 4 7 7 8 8 8 12 12 12 16 16 16 19 19 19 23 23 23 24 26 26 26 30 30 30 31 31 33 33 35 35 37 37 39 40 40 41 41 43 43 45 45 47 47 49 50 50 50 52 54 55 55 55 55 56 56 59 59 59 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 7 50 3 54 4 16 23 5 6 7 8 12 9 10 11 13 14 15 17 18 19 20 21 22 24 25 26 63 27 28 29 31 39 54 32 33 34 35 36 37 38 39 40 41 49 42 43 44 45 46 47 48 49 54 51 52 53 58 67 56 57 58 67 59 60 61 62 63 64 65 66</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">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 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">2 2 7 1 1 3 2 2 2 4 4 16 3 3 3 5 5 6 1 1 1 4 4 8 7 7 7 9 9 10 7 7 7 13 13 14 3 3 3 17 17 18 16 16 16 20 20 21 3 3 3 24 24 25 23 23 23 23 27 27 28 31 31 39 30 30 32 31 31 34 33 33 36 35 35 38 30 30 37 39 39 41 40 40 42 41 41 44 43 43 46 45 45 48 40 40 47 1 1 1 51 51 52 50 2 2 2 30 30 49 56 56 56 57 57 58 55 55 59 52 56 56 56 61 61 62 56 56 56 64 64 65 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 24 26 26 26 26 26 26 30 30 30 31 31 31 33 33 33 35 35 35 37 37 37 39 39 39 40 40 40 41 41 41 43 43 43 45 45 45 47 47 47 49 49 49 50 50 50 50 50 50 52 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 58 59 59 59 59 59 59 60 60 60 60 60 60 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">7 50 50 3 54 54 4 16 23 16 23 23 5 6 7 6 7 7 4 8 12 8 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 63 27 28 29 28 29 29 39 54 54 32 33 33 34 35 35 36 37 37 38 39 39 37 40 40 41 49 49 42 43 43 44 45 45 46 47 47 48 49 49 47 54 54 51 52 53 52 53 53 58 30 49 67 49 67 67 57 58 67 58 67 67 59 60 60 55 61 62 63 62 63 63 64 65 66 65 66 66 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="133">115.8781 125.4189 118.6997 108.9255 123.1038 127.9552 102.5301 114.1714 105.415 112.9138 113.5311 108.0913 113.562 109.2775 106.223 106.9657 112.0567 108.6703 101.0211 109.8889 110.2883 112.6339 111.8584 110.7556 111.9217 109.382 111.4127 107.5223 108.2835 108.1723 110.6749 109.2387 112.3197 108.138 108.6615 107.6778 107.341 107.4869 117.4226 105.7256 108.8429 109.3998 112.6038 112.0214 109.6582 108.5288 107.0197 106.721 110.1728 106.8164 115.7419 105.2818 108.779 109.5305 135.8372 112.4385 112.051 109.9153 107.7671 107.1112 107.3028 117.9861 132.4184 109.4893 120.0588 120.9234 119.0177 120.0379 120.1911 119.7705 119.983 120.0653 119.9495 119.916 119.3698 120.7133 121.4495 110.784 127.7664 127.9963 110.9437 121.0589 120.6478 119.4542 119.8974 119.9096 120.1532 119.9369 119.7964 120.1257 120.0779 118.9799 120.6836 120.3355 118.5226 109.1247 132.3381 110.271 110.3838 109.3166 109.0878 108.7243 109.0244 119.7917 117.8772 105.8039 109.9053 99.622 111.4462 111.5686 116.425 116.1364 70.6395 118.0862 106.4832 119.9799 117.9411 118.6929 115.891 70.4541 109.9287 110.2045 112.1343 108.0645 108.403 107.9906 109.7535 109.5277 112.4666 108.1103 108.1727 108.7033 131.4924</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">A134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">67</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">55</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">156.682</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="204">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
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                        <array dataType="xsd:integer" dictRef="g:atom4" size="204">3 54 3 54 4 8 12 4 8 12 51 52 53 51 52 53 4 16 23 4 16 23 30 49 67 30 49 67 5 6 7 5 6 7 5 6 7 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 1 8 12 1 8 12 1 8 12 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 63 63 63 27 28 29 27 28 29 27 28 29 59 32 33 32 33 37 40 37 40 2 49 67 2 49 67 34 35 34 35 36 37 36 37 38 39 38 39 30 40 30 40 41 49 41 49 42 43 42 43 47 54 47 54 44 45 44 45 46 47 46 47 48 49 48 49 40 54 40 54 2 30 67 2 30 67 58 58 58 55 56 57 58 56 57 58 56 57 58 59 60 59 60 59 60 52 52 52 61 62 63 61 62 63 64 65 66 64 65 66 24 24</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="204">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0773966983</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">C26H38BN2(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="N"
                                 id="a1"
                                 x3="1.739418"
                                 y3="1.10659"
                                 z3="0.57205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.980757"
                                 y3="0.402873"
                                 z3="-0.270206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.892416"
                                 y3="-0.255721"
                                 z3="-1.298698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.17713"
                                 y3="0.596363"
                                 z3="-1.215429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="4.072284"
                                 y3="-0.012275"
                                 z3="-1.326379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="3.188783"
                                 y3="1.338036"
                                 z3="-2.012026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.15384"
                                 y3="1.30944"
                                 z3="0.14791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.135707"
                                 y3="0.703642"
                                 z3="1.153914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="4.115792"
                                 y3="1.233545"
                                 z3="2.106687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="5.146872"
                                 y3="0.784103"
                                 z3="0.753305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.924892"
                                 y3="-0.34958"
                                 z3="1.338129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.424987"
                                 y3="2.807774"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.694649"
                                 y3="3.266527"
                                 z3="-0.668338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.419598"
                                 y3="2.953749"
                                 z3="-0.425417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.393845"
                                 y3="3.32202"
                                 z3="0.96155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.310214"
                                 y3="-0.27798"
                                 z3="-2.723717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.093296"
                                 y3="-0.635828"
                                 z3="-3.396182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.507829"
                                 y3="-1.015451"
                                 z3="-2.767257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.781906"
                                 y3="1.05579"
                                 z3="-3.243542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.546961"
                                 y3="1.834933"
                                 z3="-3.233171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.061992"
                                 y3="1.411192"
                                 z3="-2.650292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.439756"
                                 y3="0.948143"
                                 z3="-4.275207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.17401"
                                 y3="-1.698783"
                                 z3="-0.790824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.687591"
                                 y3="-1.624995"
                                 z3="0.168952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.226636"
                                 y3="-2.192254"
                                 z3="-0.58127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.994952"
                                 y3="-2.5739"
                                 z3="-1.733737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.94036"
                                 y3="-2.102528"
                                 z3="-2.010934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.45293"
                                 y3="-2.802728"
                                 z3="-2.651995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.231584"
                                 y3="-3.522655"
                                 z3="-1.246871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.555628"
                                 y3="-0.757052"
                                 z3="-0.70266">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.441419"
                                 y3="-2.065734"
                                 z3="-1.182694">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-0.470344"
                                 y3="-2.50799"
                                 z3="-1.35295">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-2.570112"
                                 y3="-2.832893"
                                 z3="-1.465177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.452883"
                                 y3="-3.842215"
                                 z3="-1.841295">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-3.847399"
                                 y3="-2.311695"
                                 z3="-1.26811">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.719844"
                                 y3="-2.914945"
                                 z3="-1.487452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-4.00062"
                                 y3="-1.011734"
                                 z3="-0.791263">
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                              </property>
                           </atom>
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                                 id="a38"
                                 x3="-4.993392"
                                 y3="-0.603684"
                                 z3="-0.641119">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-2.874232"
                                 y3="-0.246864"
                                 z3="-0.515383">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.830426"
                                 y3="1.140642"
                                 z3="-0.038483">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a41"
                                 x3="-3.894545"
                                 y3="2.010024"
                                 z3="0.167428">
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                           </atom>
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                                 x3="-4.460887"
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                           </atom>
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                                 id="a49"
                                 x3="-1.483635"
                                 y3="1.556054"
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                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.39309"
                                 y3="2.649537"
                                 z3="1.97028">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.300926"
                                 y3="1.256913"
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                              </property>
                           </atom>
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                                 id="a53"
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                              </property>
                           </atom>
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                                 x3="-0.547933"
                                 y3="0.357548"
                                 z3="-0.2411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a55"
                                 x3="-0.779792"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 x3="-0.043616"
                                 y3="-2.274039"
                                 z3="2.798427">
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                              </property>
                           </atom>
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                                 id="a57"
                                 x3="-1.8432"
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                              </property>
                           </atom>
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                                 id="a58"
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                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="1.396511"
                                 y3="-2.211094"
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                           </atom>
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                                 y3="-3.450175"
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                              </property>
                           </atom>
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                                 id="a61"
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                                 y3="-1.275439"
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                              </property>
                           </atom>
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                                 id="a62"
                                 x3="1.785667"
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                           </atom>
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                           </atom>
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                        <bondArray>
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                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
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                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a39" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
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                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a40 a49" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a47 a48" order="S"/>
                           <bond atomRefs2="a47 a49" order="S"/>
                           <bond atomRefs2="a49 a54" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a54 a67" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a56 a60" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a59 a63" order="S"/>
                           <bond atomRefs2="a60 a66" order="S"/>
                           <bond atomRefs2="a60 a64" order="S"/>
                           <bond atomRefs2="a60 a65" order="S"/>
                        </bondArray>
                        <formula concise="C26H38BN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.10259999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H30BN.C3H8N/c1-6-23(7-2)16-22(3,4)25(5)21(23)24-19-14-10-8-12-17(19)18-13-9-11-15-20(18)24;1-4(2)3/h8-15,24H,6-7,16H2,1-5H3;1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,8,12,50,16,23,35,43,33,45,37,41,31,47,4,39,40,30,49,2,7,3,54,1;55,59,60,56/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20);(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.4;1.3/rA:67nNC3CCHHCCHHHCHHHCHHCHHHCHHCHHHC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HC3CHHHB4C3NHHCCHHHHHHH/rB:s1;s2;s3;s4;s4;s1s4;s7;s8;s8;s8;s7;s12;s12;s12;s3;s16;s16;s16;s19;s19;s19;s3;s23;s23;s23;s26;s26;s26;;s30;s31;s31;s33;s33;s35;s35;s37;s30s37;s39;s40;s41;s41;s43;s43;s45;s45;s47;s40s47;s1;s50;s50;s50;s2s30s49;;s55;s55;s55;s56;s56;s59;s59;s59;s60;s60;s60;s54;/rC:1.7394,1.1066,.572;.9808,.4029,-.2702;1.8924,-.2557,-1.2987;3.1771,.5964,-1.2154;4.0723,-.0123,-1.3264;3.1888,1.338,-2.012;3.1538,1.3094,.1479;4.1357,.7036,1.1539;4.1158,1.2335,2.1067;5.1469,.7841,.7533;3.9249,-.3496,1.3381;3.425,2.8078,-.0001;2.6946,3.2665,-.6683;4.4196,2.9537,-.4254;3.3938,3.322,.9616;1.3102,-.278,-2.7237;2.0933,-.6358,-3.3962;.5078,-1.0155,-2.7673;.7819,1.0558,-3.2435;1.547,1.8349,-3.2332;-.062,1.4112,-2.6503;.4398,.9481,-4.2752;2.174,-1.6988,-.7908;2.6876,-1.625,.169;1.2266,-2.1923,-.5813;2.995,-2.5739,-1.7337;3.9404,-2.1025,-2.0109;2.4529,-2.8027,-2.652;3.2316,-3.5227,-1.2469;-1.5556,-.7571,-.7027;-1.4414,-2.0657,-1.1827;-.4703,-2.508,-1.353;-2.5701,-2.8329,-1.4652;-2.4529,-3.8422,-1.8413;-3.8474,-2.3117,-1.2681;-4.7198,-2.9149,-1.4875;-4.0006,-1.0117,-.7913;-4.9934,-.6037,-.6411;-2.8742,-.2469,-.5154;-2.8304,1.1406,-.0385;-3.8945,2.01,.1674;-4.9159,1.6781,.0217;-3.6384,3.3268,.5458;-4.4609,4.0128,.7073;-2.3237,3.7676,.6957;-2.1306,4.7989,.9663;-1.2588,2.892,.4947;-.2501,3.2693,.5995;-1.4836,1.5561,.1501;1.3233,1.5657,1.8836;1.3931,2.6495,1.9703;.3009,1.2569,2.0689;1.9671,1.1188,2.6426;-.5479,.3575,-.2411;-.7798,-1.0918,2.6901;-.0436,-2.274,2.7984;-1.8432,-1.2224,2.942;-.3259,-.2472,3.2238;1.3965,-2.2111,2.8534;-.5737,-3.4502,2.1609;1.7119,-1.2754,3.3349;1.7857,-3.0525,3.4517;1.8737,-2.2544,1.8579;-.0475,-4.3448,2.5283;-1.6418,-3.5676,2.402;-.472,-3.4287,1.0552;-.5002,-.0671,.8588;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2004513 0.1507974 0.1285784</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-14.51112 -14.45867 -10.36763 -10.35787 -10.34092 -10.32955 -10.32439 -10.31663 -10.31506 -10.31173 -10.31019 -10.30936 -10.30076 -10.29978 -10.29415 -10.28136 -10.27215 -10.27135 -10.27100 -10.27029 -10.26998 -10.26988 -10.26908 -10.26812 -10.26706 -10.26571 -10.25638 -10.25305 -6.75901 -1.09189 -1.03136 -0.94065 -0.93476 -0.91672 -0.90718 -0.85758 -0.84755 -0.84403 -0.81576 -0.80942 -0.80780 -0.80223 -0.79806 -0.79235 -0.77268 -0.77170 -0.73290 -0.71358 -0.69546 -0.68164 -0.66859 -0.66749 -0.64144 -0.63810 -0.63035 -0.61231 -0.59329 -0.58780 -0.57280 -0.56787 -0.56362 -0.56029 -0.55450 -0.54913 -0.54651 -0.54415 -0.53972 -0.52930 -0.52438 -0.51531 -0.51295 -0.50730 -0.49433 -0.49285 -0.48916 -0.48194 -0.48095 -0.47749 -0.47441 -0.47029 -0.46803 -0.46378 -0.46140 -0.45819 -0.45574 -0.45378 -0.44889 -0.44585 -0.44430 -0.44027 -0.43387 -0.42809 -0.41630 -0.41277 -0.40189 -0.39596 -0.39369 -0.38618 -0.38056 -0.37198 -0.34909 -0.34630 -0.33018 -0.29926 -0.26576 -0.25691 -0.20845</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="489">0.02509 0.05830 0.09643 0.09935 0.10628 0.12712 0.13038 0.13198 0.14160 0.15019 0.15497 0.15713 0.16173 0.16824 0.17732 0.18214 0.18397 0.18630 0.18952 0.19168 0.19636 0.20032 0.20501 0.20776 0.21035 0.21597 0.21695 0.21918 0.22596 0.22977 0.23107 0.23419 0.23698 0.24074 0.24226 0.24945 0.25461 0.25552 0.26356 0.26937 0.27248 0.27523 0.28435 0.28684 0.29285 0.29407 0.29857 0.30247 0.30914 0.31166 0.31861 0.32421 0.33026 0.33403 0.33881 0.34302 0.34699 0.36023 0.36495 0.37040 0.37636 0.38299 0.38885 0.39319 0.39875 0.40825 0.41437 0.42067 0.43070 0.44410 0.46167 0.46799 0.47253 0.47978 0.48074 0.48910 0.49054 0.49574 0.50063 0.51098 0.51494 0.51569 0.51928 0.52634 0.53876 0.54193 0.55048 0.55625 0.56043 0.56405 0.57260 0.57536 0.57793 0.58510 0.58594 0.59423 0.59478 0.59759 0.60487 0.61069 0.61261 0.61550 0.61738 0.62222 0.62546 0.62808 0.63797 0.64477 0.64680 0.65341 0.66837 0.67415 0.67521 0.68052 0.68177 0.68642 0.69777 0.70169 0.70282 0.70875 0.70920 0.71252 0.71355 0.72245 0.72766 0.73306 0.73412 0.73503 0.73723 0.74223 0.74475 0.74931 0.75004 0.75257 0.75443 0.76117 0.76165 0.76503 0.76716 0.76750 0.76966 0.77600 0.77662 0.77902 0.78506 0.78574 0.78668 0.79148 0.79361 0.80276 0.80363 0.80610 0.80706 0.81512 0.81643 0.81840 0.82141 0.82406 0.83319 0.83466 0.83715 0.84344 0.84861 0.85106 0.85534 0.85891 0.86142 0.86819 0.86921 0.87675 0.88484 0.88790 0.89025 0.89647 0.90433 0.91658 0.92041 0.92204 0.92917 0.93491 0.93881 0.94656 0.94954 0.96105 0.96616 0.97047 0.98545 0.99136 0.99493 0.99790 1.00676 1.03115 1.03647 1.04292 1.04470 1.05394 1.06141 1.07631 1.07807 1.08675 1.09510 1.09928 1.11760 1.12552 1.13694 1.14050 1.14909 1.15410 1.16353 1.17059 1.18001 1.20687 1.21404 1.21724 1.22265 1.23077 1.23982 1.24627 1.25496 1.27582 1.28722 1.30264 1.30860 1.31587 1.32632 1.33664 1.34660 1.35060 1.35977 1.36786 1.37174 1.37747 1.38377 1.38916 1.39972 1.40555 1.40712 1.40944 1.42417 1.42975 1.43554 1.44496 1.45933 1.47032 1.49285 1.50129 1.50933 1.51180 1.53189 1.54209 1.54864 1.57050 1.58085 1.59785 1.60226 1.61108 1.61557 1.62408 1.62658 1.63005 1.63215 1.63725 1.65137 1.65773 1.66472 1.66516 1.67155 1.67553 1.69017 1.70449 1.71521 1.73292 1.73520 1.74449 1.76204 1.77002 1.78580 1.79662 1.79807 1.80632 1.80721 1.81410 1.81848 1.82230 1.82746 1.83121 1.83976 1.84235 1.84633 1.85158 1.85684 1.86021 1.86230 1.86933 1.87269 1.87669 1.87713 1.88272 1.88632 1.89040 1.89196 1.89911 1.90217 1.90340 1.90587 1.90734 1.91066 1.91301 1.91921 1.92064 1.92193 1.92654 1.93277 1.93482 1.93736 1.93902 1.94250 1.94758 1.95204 1.96226 1.96397 1.97028 1.97626 1.98210 1.98924 1.99574 2.00248 2.00641 2.01029 2.01558 2.03169 2.03587 2.04150 2.04750 2.04922 2.05479 2.06231 2.06721 2.07053 2.07201 2.07965 2.08582 2.09610 2.09983 2.10326 2.10686 2.10876 2.11120 2.11461 2.11802 2.12982 2.14209 2.14636 2.14880 2.15525 2.16103 2.19017 2.19119 2.20123 2.21410 2.22379 2.22535 2.22928 2.23713 2.24869 2.25525 2.26004 2.26487 2.27596 2.28388 2.28643 2.29149 2.30162 2.30778 2.31168 2.33382 2.34212 2.35410 2.36102 2.36633 2.37180 2.37867 2.39257 2.39909 2.40347 2.40753 2.41556 2.41760 2.42051 2.43531 2.44322 2.44886 2.45597 2.47256 2.47911 2.48420 2.49321 2.49674 2.50195 2.51417 2.52083 2.52160 2.52927 2.53552 2.54290 2.54905 2.55502 2.56784 2.56896 2.58381 2.59339 2.61362 2.63219 2.63964 2.65466 2.66647 2.67401 2.68054 2.68497 2.69996 2.70228 2.70773 2.71316 2.72868 2.73232 2.73672 2.74814 2.75291 2.75990 2.76708 2.77067 2.77585 2.77734 2.79141 2.79590 2.81257 2.81507 2.82417 2.83580 2.86113 2.87752 2.88121 2.89036 2.90566 2.91053 2.92643 2.92964 2.94261 2.95168 2.96575 2.97414 2.97864 2.98904 2.99066 2.99485 3.00076 3.01755 3.02437 3.02641 3.02888 3.04990 3.05746 3.06272 3.06991 3.07924 3.09088 3.09961 3.11037 3.12675 3.12847 3.13524 3.14876 3.16137 3.16658 3.17344 3.17682 3.20590 3.20914 3.21031 3.24389 3.27019 3.29040 3.31328 3.32075 3.34755 3.42878 3.47780 3.67888 3.78428</array>
                  <array dataType="xsd:double" dictRef="g:betaocc" size="106">-14.51067 -14.45409 -10.36765 -10.35755 -10.34095 -10.32978 -10.32439 -10.31675 -10.31504 -10.31171 -10.31020 -10.30930 -10.29977 -10.29413 -10.29139 -10.28133 -10.27218 -10.27134 -10.27103 -10.27025 -10.26997 -10.26984 -10.26909 -10.26814 -10.26701 -10.26574 -10.25648 -10.25299 -6.75847 -1.09096 -1.02026 -0.94040 -0.93470 -0.91647 -0.90716 -0.85736 -0.84740 -0.84396 -0.81560 -0.80917 -0.80647 -0.80206 -0.79778 -0.78003 -0.77236 -0.77159 -0.73232 -0.71342 -0.69533 -0.68142 -0.66746 -0.65625 -0.64072 -0.63803 -0.63030 -0.61184 -0.59286 -0.58746 -0.57074 -0.56450 -0.56196 -0.55373 -0.55359 -0.54671 -0.54337 -0.54304 -0.53696 -0.52909 -0.52407 -0.51487 -0.51282 -0.50659 -0.49424 -0.49252 -0.48899 -0.48148 -0.47955 -0.47739 -0.47408 -0.47007 -0.46610 -0.46220 -0.45976 -0.45782 -0.45425 -0.45307 -0.44880 -0.44522 -0.44252 -0.43491 -0.43352 -0.42668 -0.41613 -0.41230 -0.40155 -0.39561 -0.39206 -0.38422 -0.37216 -0.35666 -0.34738 -0.33201 -0.32512 -0.29896 -0.25961 -0.25679</array>
                  <array dataType="xsd:double" dictRef="g:betavirt" size="490">0.02213 0.05127 0.06044 0.09973 0.10230 0.10942 0.12839 0.13054 0.13226 0.14184 0.15074 0.15512 0.15738 0.16228 0.16847 0.17747 0.18244 0.18575 0.18678 0.18960 0.19316 0.19748 0.20212 0.20602 0.20814 0.21117 0.21677 0.21797 0.22009 0.22713 0.23022 0.23177 0.23537 0.23731 0.24087 0.24299 0.25015 0.25502 0.25719 0.26411 0.27067 0.27298 0.27592 0.28532 0.28799 0.29335 0.29480 0.29920 0.30302 0.30978 0.31269 0.31897 0.32514 0.33107 0.33539 0.34007 0.34457 0.34753 0.36060 0.36544 0.37184 0.37866 0.38404 0.38959 0.39456 0.39933 0.40875 0.41465 0.42240 0.43341 0.44449 0.46238 0.46902 0.47299 0.48133 0.48174 0.49032 0.49128 0.49634 0.50151 0.51188 0.51542 0.51707 0.52014 0.52782 0.53938 0.54310 0.55174 0.55674 0.56108 0.56496 0.57340 0.57612 0.57894 0.58623 0.58778 0.59454 0.59585 0.59806 0.60698 0.61214 0.61309 0.61764 0.61966 0.62340 0.62882 0.63000 0.63870 0.64516 0.64708 0.65399 0.66912 0.67434 0.67640 0.68085 0.68384 0.68723 0.69937 0.70240 0.70415 0.70946 0.70998 0.71289 0.71450 0.72296 0.72785 0.73364 0.73502 0.73571 0.73749 0.74249 0.74588 0.75022 0.75099 0.75415 0.75676 0.76169 0.76240 0.76542 0.76737 0.76772 0.77141 0.77654 0.77723 0.77963 0.78525 0.78601 0.78701 0.79185 0.79420 0.80288 0.80448 0.80639 0.80831 0.81557 0.81888 0.81969 0.82216 0.82496 0.83369 0.83692 0.83741 0.84505 0.84911 0.85232 0.85734 0.85921 0.86264 0.86869 0.87015 0.87814 0.88595 0.88889 0.89134 0.89671 0.90547 0.91692 0.92092 0.92236 0.92992 0.93635 0.93967 0.94715 0.95013 0.96380 0.96769 0.97182 0.98593 0.99229 0.99532 0.99944 1.00751 1.03199 1.03694 1.04334 1.04559 1.05528 1.06149 1.07763 1.07961 1.08817 1.09664 1.10019 1.11828 1.12616 1.13791 1.14274 1.15030 1.15664 1.16708 1.17138 1.18068 1.20797 1.21539 1.21836 1.22352 1.23152 1.24162 1.24740 1.25600 1.27747 1.28928 1.30369 1.31005 1.31879 1.32644 1.33732 1.34800 1.35090 1.36202 1.36802 1.37185 1.37759 1.38425 1.39046 1.40080 1.40674 1.40879 1.41072 1.42510 1.43013 1.43579 1.44544 1.45994 1.47088 1.49295 1.50149 1.50959 1.51296 1.53219 1.54370 1.54965 1.57105 1.58159 1.59929 1.60416 1.61200 1.61658 1.62435 1.62698 1.63102 1.63491 1.64033 1.65202 1.65858 1.66513 1.66709 1.67197 1.67813 1.69089 1.70524 1.71634 1.73521 1.73604 1.74747 1.76375 1.77208 1.78814 1.79690 1.79897 1.80728 1.80742 1.81438 1.81919 1.82421 1.82814 1.83136 1.84021 1.84278 1.84712 1.85242 1.85930 1.86044 1.86285 1.87033 1.87322 1.87738 1.87977 1.88318 1.88696 1.89141 1.89217 1.89983 1.90260 1.90388 1.90647 1.90801 1.91098 1.91469 1.91946 1.92147 1.92487 1.92773 1.93361 1.93559 1.93918 1.94032 1.94325 1.94836 1.95242 1.96270 1.96433 1.97053 1.97685 1.98240 1.98962 1.99618 2.00261 2.00661 2.01091 2.01622 2.03206 2.03793 2.04314 2.04889 2.04943 2.05557 2.06279 2.06767 2.07203 2.07312 2.08258 2.08822 2.09655 2.10039 2.10456 2.10869 2.10912 2.11264 2.11577 2.11915 2.13202 2.14246 2.14813 2.14965 2.15555 2.16148 2.19063 2.19118 2.20165 2.21453 2.22541 2.22896 2.23801 2.24285 2.24990 2.25582 2.26216 2.26887 2.27611 2.28415 2.28757 2.29605 2.30417 2.30793 2.31204 2.33418 2.34284 2.35771 2.36205 2.37067 2.37587 2.37897 2.39655 2.39991 2.40371 2.40794 2.41627 2.41832 2.42812 2.43573 2.44341 2.44903 2.45636 2.47365 2.47926 2.48444 2.49621 2.49703 2.50247 2.51464 2.52100 2.52365 2.53070 2.53845 2.54308 2.54977 2.55584 2.56854 2.56919 2.58389 2.59354 2.61369 2.63245 2.63962 2.65501 2.66693 2.67408 2.68097 2.68550 2.70160 2.70679 2.70822 2.71331 2.72908 2.73247 2.74034 2.74833 2.75397 2.76060 2.76812 2.77188 2.77628 2.77821 2.79180 2.80265 2.81299 2.81584 2.82523 2.83595 2.86115 2.87815 2.88200 2.89782 2.90583 2.91487 2.92692 2.93032 2.94331 2.95980 2.96647 2.97483 2.98269 2.99039 2.99199 2.99534 3.00103 3.01818 3.02639 3.02728 3.02913 3.05033 3.05767 3.06290 3.06996 3.07928 3.09103 3.09975 3.11052 3.12686 3.12855 3.13532 3.14889 3.16227 3.17029 3.17591 3.18490 3.20605 3.20918 3.21033 3.24427 3.27026 3.29859 3.31542 3.32627 3.34776 3.42920 3.47790 3.67889 3.78430</array>
                  <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">7.8198 -0.4790 1.4646</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9701</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.3118 -172.7342 -179.0370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1701 0.6663 1.5292</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0492 0.6268 -5.6760 5.1701 0.6663 1.5292</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.4011 -23.9014 7.8444 29.7451 8.3577 10.5339 38.8583 -2.6883 17.4979 0.2313</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6490.8543 -4428.8857 -3002.3121 57.9491 -0.6986 37.4264 5.5262 9.3405 -9.9480 -1854.8954 -1663.1010 -1248.6533 2.2719 7.4630 20.6049</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">C26H38BN2(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>
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                           <bond atomRefs2="a49 a54" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a54 a67" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a56 a60" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a59 a63" order="S"/>
                           <bond atomRefs2="a60 a66" order="S"/>
                           <bond atomRefs2="a60 a65" order="S"/>
                           <bond atomRefs2="a60 a64" order="S"/>
                        </bondArray>
                        <formula concise="C26H38BN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.10259999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H30BN.C3H8N/c1-6-23(7-2)16-22(3,4)25(5)21(23)24-19-14-10-8-12-17(19)18-13-9-11-15-20(18)24;1-4(2)3/h8-15,24H,6-7,16H2,1-5H3;1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,8,12,50,16,23,35,43,33,45,37,41,31,47,4,39,40,30,49,2,7,3,54,1;55,59,60,56/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20);(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.4;1.3/rA:67nNC3CCHHCCHHHCHHHCHHCHHHCHHCHHHC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HC3CHHHB4C3NHHCCHHHHHHH/rB:s1;s2;s3;s4;s4;s1s4;s7;s8;s8;s8;s7;s12;s12;s12;s3;s16;s16;s16;s19;s19;s19;s3;s23;s23;s23;s26;s26;s26;;s30;s31;s31;s33;s33;s35;s35;s37;s30s37;s39;s40;s41;s41;s43;s43;s45;s45;s47;s40s47;s1;s50;s50;s50;s2s30s49;;s55;s55;s55;s56;s56;s59;s59;s59;s60;s60;s60;s54;/rC:1.8328,.8374,.6756;.7566,.5113,.0066;.8254,1.1441,-1.381;1.9232,2.2123,-1.2074;2.5252,2.3732,-2.1103;1.4568,3.174,-.9578;2.7774,1.7588,-.0199;4.0305,.9905,-.454;4.583,.586,.4069;4.7071,1.6701,-.9919;3.7781,.1573,-1.1238;3.1476,2.9268,.8937;2.2429,3.4116,1.2902;3.7113,3.674,.3163;3.7777,2.6127,1.7386;-.5144,1.7334,-1.8746;-.4042,1.9434,-2.9512;-1.2707,.94,-1.8018;-1.0288,2.9894,-1.1776;-.4504,3.8879,-1.4433;-1.0271,2.8837,-.0835;-2.0702,3.1774,-1.4755;1.2302,-.0146,-2.346;1.9173,-.7105,-1.8372;.32,-.5978,-2.5418;1.8558,.4134,-3.669;2.8705,.8204,-3.5417;1.2511,1.1743,-4.1849;1.9365,-.4521,-4.3426;-1.4159,-1.1579,-.4006;-1.2172,-2.2276,-1.2762;-.2229,-2.6728,-1.3812;-2.2757,-2.7472,-2.0276;-2.1032,-3.5827,-2.7111;-3.5564,-2.2052,-1.9048;-4.3813,-2.6143,-2.4931;-3.7866,-1.1487,-1.0232;-4.7934,-.7351,-.9188;-2.7241,-.6357,-.277;-2.7588,.4632,.709;-3.8482,1.2561,1.0744;-4.8296,1.099,.6186;-3.6766,2.2609,2.027;-4.5235,2.888,2.316;-2.4266,2.4638,2.615;-2.3004,3.2482,3.3656;-1.3396,1.6666,2.2451;-.3663,1.8468,2.7126;-1.4868,.6607,1.2896;2.1715,.366,2.0102;1.8098,1.0748,2.7675;1.7203,-.6167,2.1942;3.2617,.2813,2.0993;-.4283,-.3906,.6285;2.3073,-3.1492,2.6071;1.8223,-3.6441,1.4136;1.9022,-3.5947,3.5187;3.3558,-2.8361,2.6086;2.3028,-3.0514,.1923;.4738,-4.1652,1.3748;3.3864,-2.8717,.2635;2.1243,-3.7305,-.656;1.8025,-2.0886,-.0292;.3562,-4.8285,.504;.2816,-4.7552,2.2823;-.2858,-3.3659,1.3043;.0282,-1.1583,1.4681;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1824192 0.1566087 0.1307061</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= 621 620 620 620 621 MxSgAt= 67 MxSgA2= 67.</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= 621 621 621 621 621 MxSgAt= 67 MxSgA2= 67.</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">0.7565</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="67">N C C C H H C C H H H C H H H C H H C H H H C H H C H H H C C H C H C H C H C C C H C H C H C H C C H H H B C N H H C C H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="67">14 13 13 13 1 1 13 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 13 13 1 13 1 13 1 13 1 13 13 13 1 13 1 13 1 13 1 13 13 1 1 1 11 13 14 1 1 13 13 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.00733 -0.00192 -0.00080 -0.00054 -0.00005 -0.00000 -0.00122 0.00125 -0.00001 0.00001 -0.00001 0.00084 -0.00001 0.00007 -0.00001 0.00213 -0.00003 0.00001 0.00157 -0.00001 0.00005 0.00002 0.00103 -0.00005 -0.00000 0.00033 -0.00000 0.00002 0.00009 -0.00210 0.00048 0.00007 0.00016 -0.00002 -0.00024 0.00001 0.00010 -0.00002 -0.00056 0.00069 -0.00081 0.00002 0.00077 -0.00006 -0.00076 0.00002 0.00062 -0.00008 -0.00554 -0.00182 0.00067 0.00005 0.00053 0.00833 0.29232 0.06687 -0.00043 -0.00336 -0.00882 -0.00037 0.00039 0.00233 0.00471 0.00018 0.00191 0.00504 -0.01123</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">2.36826 -2.16025 -0.89976 -0.60919 -0.21384 -0.01409 -1.37118 1.40227 -0.05383 0.03614 -0.04634 0.94576 -0.03567 0.32395 -0.03682 2.39400 -0.13529 0.02638 1.76171 -0.05027 0.24107 0.07661 1.15627 -0.22478 -0.00757 0.36873 -0.00056 0.10180 0.41469 -2.36138 0.54447 0.29772 0.18355 -0.07918 -0.26833 0.06534 0.11013 -0.08379 -0.63337 0.77685 -0.91320 0.10412 0.86328 -0.27410 -0.84947 0.06789 0.69165 -0.37823 -6.23069 -2.04060 3.00704 0.23595 2.37003 11.95251 328.62838 21.60631 -1.91993 -15.00225 -9.91520 -0.41696 1.72901 10.41802 21.05945 0.82358 8.54570 22.53051 -50.20158</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.84506 -0.77083 -0.32106 -0.21738 -0.07630 -0.00503 -0.48927 0.50036 -0.01921 0.01290 -0.01654 0.33747 -0.01273 0.11559 -0.01314 0.85424 -0.04828 0.00941 0.62862 -0.01794 0.08602 0.02734 0.41259 -0.08021 -0.00270 0.13157 -0.00020 0.03632 0.14797 -0.84260 0.19428 0.10623 0.06549 -0.02825 -0.09575 0.02332 0.03930 -0.02990 -0.22600 0.27720 -0.32585 0.03715 0.30804 -0.09780 -0.30311 0.02422 0.24680 -0.13496 -2.22326 -0.72814 1.07299 0.08419 0.84569 4.26495 117.26278 7.70967 -0.68508 -5.35318 -3.53799 -0.14878 0.61695 3.71741 7.51454 0.29387 3.04932 8.03945 -17.91317</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.78997 -0.72058 -0.30013 -0.20321 -0.07133 -0.00470 -0.45738 0.46775 -0.01796 0.01206 -0.01546 0.31547 -0.01190 0.10806 -0.01228 0.79855 -0.04513 0.00880 0.58764 -0.01677 0.08041 0.02555 0.38569 -0.07498 -0.00253 0.12299 -0.00019 0.03396 0.13832 -0.78767 0.18162 0.09931 0.06122 -0.02641 -0.08951 0.02180 0.03673 -0.02795 -0.21127 0.25913 -0.30461 0.03473 0.28796 -0.09143 -0.28335 0.02265 0.23071 -0.12616 -2.07833 -0.68067 1.00304 0.07870 0.79056 3.98693 109.61863 7.20709 -0.64042 -5.00421 -3.30736 -0.13908 0.57673 3.47508 7.02468 0.27472 2.85054 7.51537 -16.74544</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="67">-0.024030 -0.024413 0.000502 0.000542 0.000721 0.000306 0.001480 0.001930 0.001245 0.001037 0.002115 -0.000076 -0.000121 0.000390 0.000154 -0.001031 -0.000343 -0.001024 -0.000009 -0.000341 -0.001218 -0.000546 -0.001685 0.001403 -0.000698 0.000108 0.000343 -0.000270 0.000142 -0.008456 -0.000821 -0.002215 -0.001271 -0.000621 0.000879 0.000297 0.000387 0.000993 0.001770 -0.001999 0.001348 0.000523 -0.002209 0.000045 0.000472 -0.000317 -0.002772 -0.001087 -0.002823 -0.000388 -0.000777 -0.003209 0.001404 -0.018226 -0.387093 -0.299614 0.050506 -0.029651 0.015519 -0.006845 0.010014 0.006776 0.007994 -0.005850 -0.001125 -0.005704 -0.022036</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="67">0.041186 0.022992 -0.000351 -0.000827 -0.000677 -0.000535 -0.000721 -0.001005 -0.000465 -0.000482 -0.000897 0.001183 0.000516 -0.000025 0.000433 -0.001321 -0.000623 -0.000797 -0.001501 -0.000340 -0.001164 -0.000585 -0.000104 -0.001833 -0.001243 -0.000538 -0.000509 -0.000384 -0.000273 -0.006677 -0.000727 -0.000711 -0.000980 -0.000135 -0.000366 -0.000432 -0.001659 -0.000908 -0.002237 -0.001813 0.001150 -0.000104 -0.001106 0.000339 0.001778 0.000831 0.000919 0.001953 0.002514 0.002051 0.001889 0.008493 0.000328 -0.011603 -0.303199 -0.205019 -0.044566 0.017073 -0.004760 0.018281 -0.005358 -0.003047 -0.003591 0.010418 0.007056 0.005542 -0.007680</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="67">-0.017156 0.001421 -0.000152 0.000285 -0.000044 0.000229 -0.000759 -0.000925 -0.000780 -0.000555 -0.001217 -0.001107 -0.000395 -0.000364 -0.000587 0.002351 0.000966 0.001821 0.001511 0.000681 0.002381 0.001131 0.001789 0.000430 0.001941 0.000430 0.000165 0.000654 0.000130 0.015133 0.001548 0.002926 0.002251 0.000756 -0.000512 0.000135 0.001272 -0.000086 0.000466 0.003812 -0.002497 -0.000419 0.003315 -0.000384 -0.002250 -0.000514 0.001853 -0.000866 0.000309 -0.001663 -0.001112 -0.005284 -0.001732 0.029829 0.690292 0.504633 -0.005940 0.012578 -0.010759 -0.011436 -0.004656 -0.003729 -0.004403 -0.004567 -0.005932 0.000163 0.029716</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="67">-0.013817 -0.014720 -0.002063 0.000073 0.000223 0.000503 0.001331 0.000918 0.001045 0.000451 0.000506 0.001570 0.000903 0.000626 0.001054 -0.000062 -0.000108 -0.000075 -0.000761 0.000431 -0.000045 0.000018 -0.002195 -0.000636 -0.000812 -0.000688 -0.000282 -0.000320 -0.000656 -0.000777 0.000661 0.000008 0.000588 0.000478 0.000503 0.000358 -0.000045 -0.000188 -0.000682 -0.002515 -0.001344 -0.000927 -0.000965 -0.000936 -0.000635 -0.000479 -0.000869 0.000096 0.000422 0.003954 0.001650 0.006818 0.003743 0.003176 0.012377 0.027903 0.011619 0.035612 -0.002646 0.006090 0.002107 -0.005622 -0.003204 -0.000684 0.007903 -0.000091 0.005263</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="67">0.005579 0.009843 -0.002266 -0.001450 -0.000957 -0.000967 -0.001236 0.000226 0.000163 -0.000317 -0.000508 -0.000432 -0.000419 -0.000396 -0.000153 -0.000903 -0.000809 -0.000563 -0.002059 -0.000635 -0.000657 -0.000140 -0.000839 -0.002206 -0.002934 -0.001302 -0.000881 -0.000757 -0.000930 0.002269 0.001302 -0.000079 0.001373 0.000781 0.001428 0.000846 0.001864 0.001149 0.002883 0.003108 0.001123 0.000629 0.000044 0.000117 0.000024 0.000038 -0.000015 -0.000187 0.002925 -0.000608 -0.000172 -0.001271 0.000439 -0.005766 -0.021978 -0.081767 -0.015048 0.017047 0.002923 0.004360 0.004874 0.003468 -0.003612 -0.000225 0.001670 0.000756 -0.010355</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="67">-0.031286 -0.033369 0.000218 -0.000430 -0.000180 -0.000454 -0.000822 -0.000181 -0.000007 -0.000135 -0.000388 -0.000496 -0.000733 -0.000273 -0.000103 0.000354 0.000045 0.000516 -0.000027 -0.000716 -0.001562 -0.000310 -0.003385 0.000071 0.001138 0.000710 0.000185 0.000516 0.000534 -0.006224 0.002850 0.001654 0.000519 0.001002 0.000966 0.000364 -0.000562 -0.000162 0.000098 -0.003712 -0.000026 -0.000420 -0.002196 -0.000291 0.000207 -0.000288 -0.003370 -0.000869 -0.004816 -0.000378 0.000260 -0.001686 0.000394 -0.021654 -0.303994 -0.293210 -0.010086 0.025261 -0.001722 0.007135 0.000034 -0.001737 0.000597 0.001834 0.001241 0.007881 -0.031875</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">0.0939 0.4119 0.9064 0.9792 0.1261 -0.1587 -0.1797 0.9024 -0.3916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0308 -0.0267 0.0575</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.188 -1.03 2.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.424 -0.368 0.791</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.396 -0.344 0.74</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.9671 0.2517 -0.0372 -0.1144 0.5609 0.8199 -0.2273 0.7887 -0.5713</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0286 -0.0228 0.0514</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.841 -3.057 6.898</vector3>
                     <vector3 dictRef="g:coupling.g">-1.371 -1.091 2.461</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.281 -1.02 2.301</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6757 0.5142 0.5282 -0.027 0.7334 -0.6793 0.7366 -0.4448 -0.5094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -5.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.381 -0.064 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.023 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.021 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4982 0.5844 0.6405 -0.477 0.8016 -0.3604 0.7241 0.1259 -0.6781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.091 0.257</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.032 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.03 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1995 0.8435 0.4987 0.5372 -0.5198 0.6643 0.8195 0.1354 -0.5568</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.39 -0.362 0.751</vector3>
                     <vector3 dictRef="g:coupling.g">-0.139 -0.129 0.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.13 -0.121 0.251</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">-0.4093 0.9122 0.0188 0.6027 0.2549 0.7561 0.685 0.3208 -0.6541</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.371 0.782</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.132 0.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.124 0.261</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.0441 0.7321 0.6798 0.5644 -0.5433 0.6216 0.8244 0.4111 -0.3892</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.21 -0.156 0.366</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.056 0.131</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.052 0.122</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">-0.2657 0.8479 0.4587 0.0792 -0.455 0.887 0.9608 0.272 0.0537</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.187 -0.109 0.296</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.039 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.036 0.099</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">-0.4174 0.8368 0.3543 0.1034 -0.3436 0.9334 0.9028 0.4262 0.0569</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.528 -0.405 0.933</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.145 0.333</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.176 -0.135 0.311</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">-0.0364 0.6622 0.7484 -0.3227 0.701 -0.6359 0.9458 0.2647 -0.1882</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.302 0.654</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.108 0.234</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.101 0.218</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.0467 0.523 0.8511 -0.2317 0.8344 -0.5001 0.9717 0.1738 -0.1601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -8.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.792 -0.43 1.221</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.153 0.436</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.264 -0.143 0.407</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5008 -0.1479 0.8528 0.665 -0.565 -0.4885 0.5541 0.8117 -0.1846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.147 0.318</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.052 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.049 0.106</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">-0.412 0.6313 0.6571 0.7501 -0.1745 0.6379 0.5174 0.7557 -0.4016</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.367 0.813</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.131 0.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.122 0.271</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">0.3618 0.0543 0.9307 -0.5305 0.8329 0.1576 0.7666 0.5507 -0.3302</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.285 -0.254 0.539</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.091 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.085 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7414 -0.622 0.2519 -0.1319 0.233 0.9635 0.658 0.7476 -0.0907</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.417 -0.315 0.733</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.113 0.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.105 0.244</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2123 0.9666 -0.1439 0.947 0.2398 0.2138 -0.2412 0.0909 0.9662</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.182 -0.168 0.35</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.06 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.056 0.117</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">0.8028 0.4739 0.3618 -0.411 0.8795 -0.2398 -0.4318 0.0439 0.9009</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.312 0.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.111 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.104 0.241</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.9748 -0.0939 0.2023 0.1274 0.9789 -0.1597 -0.183 0.1814 0.9662</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.605 -0.475 1.08</vector3>
                     <vector3 dictRef="g:coupling.g">-0.216 -0.17 0.385</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.202 -0.159 0.36</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.5923 0.7303 0.3403 -0.559 0.6767 -0.4792 -0.5803 0.0936 0.809</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -9.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.286 -0.115 0.4</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.041 0.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.038 0.134</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">-0.5883 0.7973 0.135 0.7003 0.4188 0.5781 -0.4044 -0.4346 0.8047</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 -0.324 0.74</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.116 0.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.108 0.247</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.4206 0.829 0.3686 0.8965 -0.4421 -0.0287 -0.1392 -0.3425 0.9291</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0012 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.004 -0.627 1.63</vector3>
                     <vector3 dictRef="g:coupling.g">-0.358 -0.224 0.582</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.335 -0.209 0.544</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.0781 0.981 0.1778 0.9937 -0.091 0.0658 -0.0807 -0.1715 0.9819</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.341 -0.297 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.106 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.099 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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 0.6456 0.4311 0.7669 -0.4315 -0.4752 0.1208 -0.6301 0.7671</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 1.0E-4 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.605 0.009 0.596</vector3>
                     <vector3 dictRef="g:coupling.g">-0.216 0.003 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.202 0.003 0.199</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">0.3427 0.8972 0.2785 0.5235 -0.4285 0.7364 0.7801 -0.1066 -0.6165</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0012 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.096 -0.629 1.725</vector3>
                     <vector3 dictRef="g:coupling.g">-0.391 -0.225 0.616</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.366 -0.21 0.575</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.8452 0.0608 0.531 0.0827 0.9667 -0.2423 -0.528 0.2487 0.812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0016 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.387 -0.852 2.239</vector3>
                     <vector3 dictRef="g:coupling.g">-0.495 -0.304 0.799</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.463 -0.284 0.747</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">0.7843 0.2869 0.5501 0.0026 0.8851 -0.4653 -0.6204 0.3664 0.6934</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.142 -0.123 0.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.044 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.041 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.648 0.4929 0.5807 -0.2115 0.8488 -0.4845 0.7317 -0.1911 -0.6543</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.353 -0.29 0.643</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.104 0.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.097 0.214</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">0.884 0.2362 0.4035 -0.0563 0.9105 -0.4096 -0.4642 0.3393 0.8182</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.374 -0.318 0.692</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.114 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.106 0.231</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">0.7594 0.4044 0.5097 -0.0304 0.8045 -0.5931 0.65 -0.4349 -0.6232</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.444 -0.342 0.786</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.122 0.28</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.114 0.262</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">0.9241 0.3819 0.0117 -0.3704 0.8881 0.2722 0.0935 -0.2559 0.9622</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0083 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.174 -1.108 2.282</vector3>
                     <vector3 dictRef="g:coupling.g">-0.419 -0.396 0.814</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.392 -0.37 0.761</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.1194 0.8059 -0.58 0.9488 -0.2647 -0.1724 0.2924 0.5297 0.7962</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0012 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.36 -0.167 0.526</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.059 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.056 0.176</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.9991 -0.0342 0.0264 0.0414 0.9321 -0.3597 -0.0123 0.3605 0.9327</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0013 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.183 -0.72 1.903</vector3>
                     <vector3 dictRef="g:coupling.g">-0.422 -0.257 0.679</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.395 -0.24 0.635</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">0.8774 -0.4173 -0.2368 0.3445 0.8914 -0.2945 0.334 0.1768 0.9259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -9.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.258 -0.124 0.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.044 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.041 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.9265 -0.0915 -0.3651 -0.1128 0.858 -0.5011 0.3591 0.5054 0.7846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.521 -0.418 0.938</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.149 0.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.174 -0.139 0.313</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">-0.3626 -0.4554 0.8131 -0.5404 0.8136 0.2146 0.7592 0.3616 0.5411</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -4.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.06 0.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.021 0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.02 0.096</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5182 -0.4089 0.7512 -0.4856 0.8637 0.1352 0.7041 0.2947 0.6461</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.345 -0.307 0.652</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.11 0.233</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.103 0.218</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">-0.2421 0.919 0.3112 0.7546 0.3799 -0.5351 0.61 -0.1053 0.7854</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.001 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.247 -0.128 0.375</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.046 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.043 0.125</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.0734 0.9572 0.2798 -0.5379 -0.2743 0.7972 0.8398 -0.092 0.535</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.502 -0.43 0.932</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 -0.153 0.332</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.167 -0.143 0.311</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">0.3885 0.834 -0.3918 -0.4858 0.5467 0.682 0.783 -0.0747 0.6176</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0015 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.349 -0.202 0.551</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.072 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.116 -0.068 0.184</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.6537 0.7512 0.0915 0.6491 -0.4944 -0.5782 0.389 -0.4374 0.8108</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0029 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.598 -0.383 0.98</vector3>
                     <vector3 dictRef="g:coupling.g">-0.213 -0.137 0.35</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.199 -0.128 0.327</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.2854 -0.0902 0.9542 0.595 0.7638 0.2502 0.7514 -0.6391 0.1644</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 1.0E-4 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.38 0.013 0.367</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 0.005 0.131</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 0.004 0.123</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">0.649 0.6802 -0.3407 -0.0672 0.4974 0.8649 0.7578 -0.5385 0.3685</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.415 -0.378 0.794</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.135 0.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.126 0.265</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">0.7495 0.6269 0.2126 -0.6588 0.6752 0.3316 0.0643 -0.3887 0.9191</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0012 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.403 -0.167 0.57</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.059 0.203</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.134 -0.056 0.19</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.7029 0.6568 0.2732 -0.3276 -0.042 0.9439 -0.6314 0.7529 -0.1857</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.22 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.078 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.073 0.213</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">-0.0216 -0.0546 0.9983 0.9273 0.3722 0.0404 -0.3738 0.9265 0.0426</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 2.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.304 0.029 0.274</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 0.01 0.098</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 0.01 0.091</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.4095 0.31 0.858 0.8511 0.209 -0.4816 -0.3286 0.9275 -0.1783</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.32 -0.243 0.563</vector3>
                     <vector3 dictRef="g:coupling.g">-0.114 -0.087 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.081 0.188</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">0.8681 0.4115 0.2777 -0.4909 0.6282 0.6037 0.074 -0.6604 0.7473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0016 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.428 -0.22 0.648</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.079 0.231</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.073 0.216</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.6838 0.1717 0.7092 0.7284 -0.2185 -0.6494 0.0434 0.9606 -0.2745</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.671 -0.507 1.177</vector3>
                     <vector3 dictRef="g:coupling.g">-0.239 -0.181 0.42</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.224 -0.169 0.393</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">0.6678 -0.3971 -0.6295 0.7253 0.5373 0.4305 -0.1673 0.7441 -0.6468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -8.0E-4 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.783 -0.104 0.886</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.037 0.316</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.035 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.8017 -0.5759 0.1599 -0.0707 0.1742 0.9822 0.5935 0.7988 -0.0989</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0017 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.45 -0.226 0.676</vector3>
                     <vector3 dictRef="g:coupling.g">-0.16 -0.081 0.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.15 -0.075 0.225</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8105 -0.4044 0.4237 -0.3995 0.1472 0.9048 0.4283 0.9027 0.0423</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.001 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.902 -0.53 1.432</vector3>
                     <vector3 dictRef="g:coupling.g">-0.322 -0.189 0.511</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.301 -0.177 0.478</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">0.8497 -0.3402 0.4028 -0.3222 0.2696 0.9075 0.4173 0.9009 -0.1194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0053 0.0119</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.49 -2.846 6.336</vector3>
                     <vector3 dictRef="g:coupling.g">-1.245 -1.015 2.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.164 -0.949 2.113</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6543 0.7562 -0.009 -0.0749 -0.0529 0.9958 0.7525 0.6522 0.0913</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0018 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.556 -0.953 2.508</vector3>
                     <vector3 dictRef="g:coupling.g">-0.555 -0.34 0.895</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.318 0.837</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2955 0.8907 0.3455 0.9487 0.2312 0.2156 -0.1121 -0.3915 0.9133</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0211 -0.0188 0.0398</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.605 -3.212 6.818</vector3>
                     <vector3 dictRef="g:coupling.g">-1.286 -1.146 2.433</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.203 -1.072 2.274</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.6697 0.7184 0.1878 0.7423 0.6405 0.1968 -0.0211 -0.2712 0.9623</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3942 -0.3822 0.7764</vector3>
                     <vector3 dictRef="g:coupling.mhz">-52.899 -51.293 104.191</vector3>
                     <vector3 dictRef="g:coupling.g">-18.876 -18.303 37.178</vector3>
                     <vector3 dictRef="g:coupling.ten">-17.645 -17.109 34.755</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">0.3878 0.8544 0.346 0.917 -0.3957 -0.0506 -0.0937 -0.3369 0.9369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3111 -0.3071 0.6182</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.998 -11.846 23.844</vector3>
                     <vector3 dictRef="g:coupling.g">-4.281 -4.227 8.508</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.002 -3.951 7.953</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">-0.0839 0.9751 0.2053 0.2757 -0.1753 0.9451 0.9576 0.1359 -0.2542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0477 -0.0085 0.0561</vector3>
                     <vector3 dictRef="g:coupling.mhz">-25.445 -4.513 29.959</vector3>
                     <vector3 dictRef="g:coupling.g">-9.079 -1.611 10.69</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.488 -1.506 9.993</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8881 -0.4558 -0.0588 -0.2149 -0.525 0.8235 0.4063 0.7188 0.5642</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0491 -0.008 0.057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-26.175 -4.255 30.43</vector3>
                     <vector3 dictRef="g:coupling.g">-9.34 -1.518 10.858</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.731 -1.419 10.15</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">-0.0841 0.2186 0.9722 0.1551 0.9666 -0.204 0.9843 -0.1336 0.1152</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 -0.0048 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.53 -0.647 2.177</vector3>
                     <vector3 dictRef="g:coupling.g">-0.546 -0.231 0.777</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.51 -0.216 0.726</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.4229 -0.1173 0.8986 0.8744 -0.3131 0.3707 0.2378 0.9425 0.235</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0144 -0.0072 0.0216</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.935 -0.963 2.898</vector3>
                     <vector3 dictRef="g:coupling.g">-0.69 -0.344 1.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.645 -0.321 0.967</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.3013 0.5351 0.7892 0.0586 0.8365 -0.5448 0.9517 0.1179 0.2834</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0052 0.0117</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.465 -2.792 6.257</vector3>
                     <vector3 dictRef="g:coupling.g">-1.236 -0.996 2.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.156 -0.931 2.087</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">0.3693 0.9149 0.1629 -0.3075 -0.0451 0.9505 0.877 -0.4011 0.2647</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0048 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.002 -2.544 5.546</vector3>
                     <vector3 dictRef="g:coupling.g">-1.071 -0.908 1.979</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.001 -0.849 1.85</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3028 0.2258 0.9259 0.1626 0.945 -0.2837 0.9391 -0.2365 -0.2494</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0043 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.902 -2.306 5.208</vector3>
                     <vector3 dictRef="g:coupling.g">-1.035 -0.823 1.858</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.968 -0.769 1.737</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">0.991 0.0268 0.1309 -0.1267 -0.1245 0.9841 -0.0427 0.9919 0.12</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0048 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.147 -2.545 5.692</vector3>
                     <vector3 dictRef="g:coupling.g">-1.123 -0.908 2.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.05 -0.849 1.899</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">-0.6034 0.2768 0.7479 0.6039 -0.4538 0.6552 0.5208 0.847 0.1067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0053 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.639 -2.802 6.441</vector3>
                     <vector3 dictRef="g:coupling.g">-1.298 -1.0 2.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.214 -0.935 2.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">0.7663 0.3606 -0.5317 0.6421 -0.4578 0.6149 0.0217 0.8126 0.5824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0049 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.346 -2.623 5.969</vector3>
                     <vector3 dictRef="g:coupling.g">-1.194 -0.936 2.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.116 -0.875 1.991</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">3.07653286e+00 -1.88451097e-01 5.76199822e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="67">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="67">7 6 6 6 1 1 6 6 1 1 1 6 1 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 1 6 6 1 6 1 6 1 6 1 6 6 6 1 6 1 6 1 6 1 6 6 1 1 1 5 6 7 1 1 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000710651 0.007074973 -0.001686968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013868462 -0.007686858 0.028198449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004090033 -0.000260486 -0.001288619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005255233 -0.001413889 -0.006173964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006124536 0.003684147 -0.000398395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443256 -0.001445868 0.006370270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003720160 0.001565382 -0.003376367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003336061 0.000034761 0.004799058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000268257 -0.004907673 -0.003781263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005750139 0.000410007 0.001351082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001346683 0.005133174 -0.003728889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132535 0.005203477 -0.002613965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004296882 -0.000797475 0.004266985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005321241 -0.000070661 0.002373887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061784 -0.005227677 -0.003211794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001568936 -0.008046645 -0.000787101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005026657 0.003560453 0.002208519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005100916 0.003653210 -0.001902289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064992 0.003616636 -0.004403217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004480226 -0.003864637 0.002362635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004897895 -0.002765766 -0.002286471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001460765 0.002169180 0.003866684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002880346 0.000311358 0.008844813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003349291 -0.002702353 -0.003849015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006028193 0.001464897 -0.003128525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003688773 -0.004857668 -0.002967371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005163688 -0.001480771 0.002565199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002977798 0.003162539 0.003793035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154978 0.003142117 -0.003802808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012072366 0.013364060 0.019075281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005934801 -0.005219374 -0.000005713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007368391 0.004172594 0.000484093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001945001 -0.004189411 -0.001168215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000669529 0.006865075 -0.000474114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002748301 -0.002600478 0.000030889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005399762 0.004065169 -0.000091140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002792294 0.004920715 -0.002122739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006162913 -0.002670710 0.000266506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008458745 -0.000175836 0.000734624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008123924 0.002638309 -0.001183912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003337926 -0.005513180 -0.001007671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006190648 0.002360785 -0.000017988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003059645 0.002861412 -0.000593994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005092915 -0.004264001 0.001247207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002951310 0.003708638 -0.002178298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001213711 -0.006550012 0.001511497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004532563 0.003708332 -0.002920956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007518059 -0.002585672 0.001930416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010511605 -0.010943843 0.021015545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002464341 0.001211717 0.007744887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235570 -0.005813055 0.002256688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005064364 -0.000370317 0.000576630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003945089 0.000773146 -0.004706982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001842418 0.002018631 -0.011474031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002151397 -0.000665888 -0.022845534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292039 -0.006216901 0.008673678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095885 0.003042158 0.008895200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330334 0.002094166 0.000443112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002346854 -0.001389168 -0.001400696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001670672 0.005502584 -0.000583797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105837 -0.000567167 -0.000942583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512374 -0.000173036 0.000875573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000730301 0.000485071 0.000304897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106141 -0.000410188 -0.000979173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664085 -0.000532605 0.001828103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001024165 -0.002127297 -0.001516500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036963 0.000527692 -0.043294380</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043294380</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006051828</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">0.7574</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7572</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7562</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7552</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7550</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7545</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7542</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7541</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7540</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7540</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7540</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7539</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7539</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7540</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7539</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7539</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7538</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">-1146.82040151266</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.82040767458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006161916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.82040814801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000473437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.82040817247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.82040817934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.82040818023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.82040818049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.82040818053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1146.82040818</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.132943020806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.601080413596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.346113930385e+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=  1572864000 LenX=  1572066832 LenY=  1571675582</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">0.7538</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="67">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="67">N C C C H H C C H H H C H H H C H H C H H H C H H C H H H C C H C H C H C H C C C H C H C H C H C C H H H B C N H H C C H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="67">14 13 13 13 1 1 13 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 13 13 1 13 1 13 1 13 1 13 13 13 1 13 1 13 1 13 1 13 13 1 1 1 11 13 14 1 1 13 13 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.00022 -0.00003 -0.00002 0.00008 0.00002 -0.00000 0.00053 -0.00002 0.00000 0.00000 0.00001 0.00010 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00080 -0.00000 -0.00001 0.00007 0.00000 0.00002 -0.00000 -0.00012 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00014 0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00094 0.01593 -0.00000 -0.00048 -0.00008 0.00219 0.19088 0.09025 -0.00658 -0.00498 -0.00306 -0.00855 0.00193 0.00052 0.00593 0.00115 0.00158 0.00612 0.00060</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.07079 -0.03093 -0.02157 0.08513 0.10101 -0.00185 0.59151 -0.02082 0.00292 0.00636 0.02372 0.11664 0.00520 0.00654 0.01254 -0.00240 0.00296 -0.00212 0.00564 -0.00004 -0.00020 -0.00073 0.89688 -0.01699 -0.04061 0.07352 0.01650 0.06934 -0.00263 -0.13204 0.00898 0.03572 0.00173 -0.00138 -0.00407 0.00207 -0.00231 -0.00310 0.01342 0.15601 0.03259 0.02485 0.02727 -0.00864 -0.00486 0.00500 -0.01785 0.02345 1.05687 17.90611 -0.01210 -2.15354 -0.36099 3.14605 214.58111 29.15942 -29.40523 -22.24731 -3.43901 -9.61716 8.61044 2.31836 26.52799 5.11934 7.07598 27.35900 2.69821</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.02526 -0.01104 -0.00769 0.03038 0.03604 -0.00066 0.21106 -0.00743 0.00104 0.00227 0.00846 0.04162 0.00185 0.00233 0.00447 -0.00086 0.00106 -0.00076 0.00201 -0.00002 -0.00007 -0.00026 0.32003 -0.00606 -0.01449 0.02624 0.00589 0.02474 -0.00094 -0.04712 0.00320 0.01275 0.00062 -0.00049 -0.00145 0.00074 -0.00082 -0.00111 0.00479 0.05567 0.01163 0.00887 0.00973 -0.00308 -0.00173 0.00179 -0.00637 0.00837 0.37712 6.38934 -0.00432 -0.76844 -0.12881 1.12259 76.56788 10.40481 -10.49252 -7.93839 -1.22712 -3.43164 3.07242 0.82725 9.46584 1.82671 2.52488 9.76237 0.96279</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.02361 -0.01032 -0.00719 0.02840 0.03369 -0.00062 0.19730 -0.00694 0.00097 0.00212 0.00791 0.03891 0.00173 0.00218 0.00418 -0.00080 0.00099 -0.00071 0.00188 -0.00001 -0.00007 -0.00024 0.29917 -0.00567 -0.01355 0.02453 0.00550 0.02313 -0.00088 -0.04404 0.00299 0.01192 0.00058 -0.00046 -0.00136 0.00069 -0.00077 -0.00104 0.00448 0.05204 0.01087 0.00829 0.00910 -0.00288 -0.00162 0.00167 -0.00595 0.00782 0.35253 5.97283 -0.00404 -0.71834 -0.12041 1.04941 71.57656 9.72654 -9.80853 -7.42090 -1.14713 -3.20794 2.87213 0.77332 8.84878 1.70763 2.36029 9.12598 0.90003</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="67">-0.002200 -0.001208 -0.000710 -0.000630 -0.000430 -0.000425 -0.001016 -0.000533 -0.000137 -0.000240 -0.000651 -0.000575 -0.000564 -0.000334 -0.000497 -0.000273 -0.000229 -0.000121 -0.000170 -0.000191 -0.000178 -0.000067 -0.000843 -0.001558 -0.000530 -0.000497 -0.000395 -0.000314 -0.000425 0.000569 0.000473 -0.000209 0.000326 0.000137 0.000392 0.000271 0.000465 0.000374 0.000674 0.000683 0.000382 0.000301 0.000141 0.000147 0.000129 0.000001 0.000029 -0.000299 0.001013 -0.007708 -0.002606 -0.011320 -0.000672 0.000130 -0.171054 -0.132434 -0.025363 0.053738 -0.008771 0.013485 -0.000280 -0.006089 -0.006618 0.003067 0.005630 0.009653 0.001822</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="67">0.001430 0.001578 0.000512 0.000633 0.000337 0.000563 0.001184 0.000694 0.000736 0.000342 0.000257 0.001077 0.001065 0.000633 0.001185 0.000216 0.000095 0.000039 0.000294 0.000291 0.000452 0.000165 -0.000093 -0.000209 -0.000343 -0.000134 -0.000036 -0.000030 -0.000237 -0.000526 -0.001077 -0.001616 -0.000624 -0.000524 -0.000392 -0.000278 -0.000321 -0.000217 -0.000307 -0.000082 -0.000005 -0.000067 0.000112 0.000065 0.000306 0.000299 0.000639 0.001175 0.000176 0.017670 0.004436 0.021991 0.004373 0.000828 0.573738 0.472320 0.002542 -0.000200 -0.010208 -0.006865 -0.005324 -0.005663 -0.001827 -0.000423 0.000597 -0.005673 0.001070</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="67">0.000771 -0.000371 0.000198 -0.000003 0.000094 -0.000138 -0.000168 -0.000161 -0.000599 -0.000102 0.000394 -0.000502 -0.000501 -0.000299 -0.000688 0.000056 0.000134 0.000082 -0.000124 -0.000099 -0.000274 -0.000098 0.000936 0.001768 0.000873 0.000631 0.000431 0.000344 0.000663 -0.000043 0.000604 0.001826 0.000298 0.000387 -0.000000 0.000006 -0.000145 -0.000158 -0.000367 -0.000601 -0.000378 -0.000235 -0.000252 -0.000212 -0.000435 -0.000300 -0.000668 -0.000877 -0.001189 -0.009962 -0.001830 -0.010671 -0.003701 -0.000958 -0.402684 -0.339886 0.022821 -0.053538 0.018979 -0.006620 0.005604 0.011752 0.008445 -0.002644 -0.006227 -0.003981 -0.002892</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="67">0.000038 -0.001430 -0.000312 -0.000015 0.000078 -0.000098 0.000724 0.000836 0.001423 0.000530 0.000806 0.000355 0.000051 0.000278 0.000663 -0.000363 -0.000215 -0.000467 -0.000326 -0.000202 -0.000455 -0.000281 -0.000610 -0.000187 -0.000300 -0.000001 0.000098 -0.000056 -0.000008 -0.001176 -0.000443 -0.000343 -0.000094 0.000064 -0.000148 -0.000044 -0.000295 -0.000224 -0.000661 -0.000653 -0.000549 -0.000333 -0.000436 -0.000319 -0.000638 -0.000446 -0.001033 -0.001119 -0.001983 0.006393 -0.000513 -0.002938 0.003569 -0.003530 -0.475776 -0.429575 -0.004019 0.014417 0.006219 0.012357 0.002725 -0.000676 0.000202 0.006420 0.009387 0.001584 -0.006206</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="67">-0.000170 0.000670 0.000259 0.000033 -0.000064 0.000053 -0.000592 -0.000609 -0.000814 -0.000386 -0.000823 -0.000091 -0.000007 -0.000081 -0.000064 0.000313 0.000221 0.000476 0.000189 0.000111 0.000188 0.000171 0.000769 0.000170 0.000673 -0.000003 -0.000144 0.000078 0.000004 0.001515 0.001697 0.002407 0.000953 0.000795 0.000607 0.000404 0.000497 0.000306 0.000752 0.000299 0.000147 0.000132 -0.000016 -0.000010 -0.000011 -0.000075 -0.000042 -0.000074 -0.000099 -0.000726 -0.000384 0.000694 -0.000282 0.002705 -0.029562 -0.055379 -0.037520 -0.001287 -0.009930 0.002763 -0.009335 -0.001875 0.000856 0.006061 -0.001924 0.004752 0.003803</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="67">-0.002115 -0.001778 -0.001158 -0.000848 -0.000618 -0.000524 -0.001524 -0.001063 -0.001066 -0.000633 -0.001385 -0.000467 -0.000272 -0.000314 -0.000234 -0.000577 -0.000442 -0.000560 -0.000362 -0.000298 -0.000350 -0.000253 -0.001575 -0.002086 -0.000880 -0.000618 -0.000571 -0.000434 -0.000415 -0.000977 -0.000458 -0.000551 -0.000103 0.000084 -0.000072 -0.000028 -0.000178 -0.000100 -0.000299 -0.000286 -0.000034 -0.000071 -0.000108 0.000004 0.000100 0.000111 -0.000064 0.000188 0.000003 -0.003631 0.001141 -0.007107 -0.001085 -0.002802 0.052570 0.111657 -0.033234 0.000318 -0.005509 0.004160 -0.002868 0.000693 -0.007022 0.004369 -0.000670 0.000835 -0.003134</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">0.9957 0.0382 0.084 -0.0886 0.65 0.7547 0.0257 0.7589 -0.6507</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.001 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.04 0.125</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.014 0.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.013 0.042</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.8868 0.4426 0.1332 -0.3168 0.3722 0.8724 -0.3366 0.8158 -0.4703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.244 -0.184 0.429</vector3>
                     <vector3 dictRef="g:coupling.g">-0.087 -0.066 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.061 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2614 0.6683 0.6964 0.9496 -0.0487 -0.3097 -0.1731 0.7423 -0.6474</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.104 0.214</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.037 0.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.035 0.071</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9273 -0.2001 -0.3162 0.3738 0.5335 0.7587 -0.0168 0.8218 -0.5695</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.078 0.164</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.028 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.026 0.055</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9969 -0.0554 0.0557 -0.0078 0.6357 0.7719 0.0782 0.7699 -0.6333</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.221 0.455</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.079 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.074 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.9951 0.0544 -0.0831 0.0475 0.4741 0.8792 -0.0872 0.8788 -0.4692</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.232 -0.223 0.455</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.079 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.074 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">0.8326 0.0914 0.5463 -0.4886 0.5858 0.6466 0.2609 0.8053 -0.5324</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.178 -0.148 0.326</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.053 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.049 0.109</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.8792 -0.1512 0.4517 -0.2639 0.6349 0.7261 0.3966 0.7576 -0.5183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.117 0.249</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.042 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.039 0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.6729 -0.0895 0.7343 -0.5011 0.6751 0.5414 0.5442 0.7323 -0.4094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.648 -0.627 1.275</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.224 0.455</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.209 0.425</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.7746 -0.0115 0.6324 -0.4573 0.6806 0.5725 0.4369 0.7326 -0.5219</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.301 -0.292 0.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.104 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.097 0.197</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.8988 -0.4274 0.0974 0.2239 0.6386 0.7363 -0.3769 -0.6399 0.6697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.599 -0.564 1.163</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 -0.201 0.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 -0.188 0.388</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9409 -0.2542 -0.2239 0.2775 0.1996 0.9397 0.1942 0.9463 -0.2584</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.087 -0.084 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.03 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.028 0.057</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">0.9955 -0.0452 -0.0837 0.09 0.1628 0.9825 0.0308 0.9856 -0.1662</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.302 -0.291 0.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.104 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">0.9382 -0.3014 -0.1701 0.2429 0.223 0.9441 0.2466 0.927 -0.2824</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.21 0.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.075 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.07 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7491 -0.3281 -0.5755 0.5775 -0.1022 0.81 0.3246 0.9391 -0.1129</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.394 -0.376 0.77</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 -0.134 0.275</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.125 0.257</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9238 0.3371 -0.1815 -0.0781 0.6302 0.7725 -0.3748 0.6995 -0.6085</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.06 0.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.041</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">0.9229 0.3763 -0.0813 -0.2036 0.6562 0.7266 0.3268 -0.6541 0.6822</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.179 -0.175 0.354</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.062 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.058 0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.8152 0.567 -0.1186 -0.2804 0.5654 0.7757 0.5069 -0.599 0.6199</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.275 -0.266 0.541</vector3>
                     <vector3 dictRef="g:coupling.g">-0.098 -0.095 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.092 -0.089 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.9024 0.2745 -0.3321 0.1373 0.5474 0.8255 -0.4084 0.7906 -0.4563</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.045 0.09</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.016 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.015 0.03</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">0.9344 0.173 -0.3112 0.1821 0.5189 0.8352 -0.306 0.8371 -0.4534</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.142 -0.139 0.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.05 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.046 0.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.7127 0.0931 -0.6953 0.548 0.545 0.6346 -0.438 0.8332 -0.3374</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 -0.22 0.444</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.078 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.8609 0.3565 -0.3629 0.1086 0.5682 0.8157 -0.497 0.7417 -0.4505</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.134 0.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.048 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.045 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.3359 0.8163 0.4699 0.8957 -0.1225 -0.4274 0.2913 -0.5645 0.7723</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.168 -0.151 0.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.054 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.05 0.106</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">0.8042 0.5232 0.2819 -0.592 0.6637 0.4572 0.0522 -0.5346 0.8435</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.865 -0.79 1.654</vector3>
                     <vector3 dictRef="g:coupling.g">-0.308 -0.282 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.288 -0.263 0.552</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.5962 -0.5945 -0.5396 0.7328 0.6775 0.0633 0.328 -0.4332 0.8395</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.448 -0.4 0.848</vector3>
                     <vector3 dictRef="g:coupling.g">-0.16 -0.143 0.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.133 0.283</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">0.9897 0.1241 0.0707 -0.1429 0.8649 0.4812 -0.0015 -0.4864 0.8737</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 -0.064 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.023 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.021 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7541 -0.5973 -0.2731 0.6417 0.5815 0.5001 -0.1399 -0.5524 0.8218</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.225 -0.223 0.448</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.08 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.074 0.149</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">0.918 0.3728 0.1349 -0.3837 0.7493 0.5398 0.1002 -0.5473 0.8309</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.174 -0.167 0.341</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.06 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.056 0.114</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">0.9784 0.1942 0.0705 -0.2066 0.911 0.3568 0.0051 -0.3637 0.9315</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.228 -0.212 0.44</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.076 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.071 0.147</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">-0.2159 0.625 0.7502 0.6879 0.6426 -0.3374 0.6929 -0.4433 0.5687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0013 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.173 -0.171 0.344</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.061 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.057 0.115</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.1583 0.9823 0.1006 0.7143 -0.0436 -0.6985 0.6817 -0.1824 0.7085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.156 0.316</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.056 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.052 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.8116 -0.1598 -0.5619 0.2028 0.9791 0.0145 0.5478 -0.1257 0.8271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.965 -0.905 1.869</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.323 0.667</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.302 0.624</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">-0.5626 0.5391 0.6268 0.4233 0.8391 -0.3418 0.7102 -0.0731 0.7002</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.087 -0.085 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.03 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.028 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.6769 0.4065 -0.6136 -0.3487 0.9113 0.2191 0.6482 0.0657 0.7586</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.291 -0.282 0.573</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.101 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.094 0.191</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">-0.5542 -0.5189 0.6509 -0.2173 0.845 0.4887 0.8035 -0.1294 0.581</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.062 -0.053 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.018 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5507 -0.4306 0.7151 -0.2075 0.9004 0.3824 0.8085 -0.0622 0.5852</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.149 0.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.053 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.05 0.101</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">-0.1745 0.6751 0.7168 0.5207 0.6811 -0.5147 0.8357 -0.2834 0.4704</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.02 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.018 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.4752 -0.292 0.83 0.1261 0.911 0.3926 0.8708 -0.2912 0.3961</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.159 -0.155 0.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.055 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.052 0.105</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">-0.5296 -0.2287 0.8168 0.2266 0.8898 0.3961 0.8174 -0.3949 0.4194</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.103 -0.082 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.037 -0.029 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.035 -0.027 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.012 0.3945 0.9188 0.5448 0.7731 -0.3248 0.8385 -0.4967 0.2242</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.057 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.02 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.019 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.4718 -0.527 0.7069 0.3395 0.6313 0.6973 0.8137 -0.5689 0.1189</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.06 -0.045 0.106</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.016 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.015 0.035</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.4649 -0.5097 0.7239 0.2619 0.7019 0.6624 0.8457 -0.4975 0.1929</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.144 -0.138 0.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.049 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.048 -0.046 0.094</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">0.5279 0.6044 0.5967 -0.4645 -0.3827 0.7986 0.7111 -0.6987 0.0787</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.05 -0.026 0.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 -0.009 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 -0.009 0.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.5787 0.6465 0.4971 -0.3182 -0.3823 0.8675 0.7509 -0.6603 -0.0156</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.116 -0.112 0.228</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.04 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.037 0.076</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">-0.472 -0.4714 0.745 0.5919 0.4569 0.6641 -0.6534 0.7544 0.0634</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 -0.05 0.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.018 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.017 0.039</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.5383 -0.5053 0.6745 0.6134 0.3139 0.7247 -0.5779 0.8038 0.141</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.173 -0.168 0.341</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.06 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.056 0.114</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">0.6803 0.5162 0.5203 -0.4234 -0.3027 0.8539 -0.5983 0.8012 -0.0127</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.106 -0.084 0.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 -0.03 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.035 -0.028 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.6616 0.4093 -0.6283 0.5824 0.2473 0.7744 -0.4724 0.8782 0.0748</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.491 -0.465 0.957</vector3>
                     <vector3 dictRef="g:coupling.g">-0.175 -0.166 0.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.164 -0.155 0.319</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">0.6164 0.7531 0.23 -0.1292 -0.1913 0.973 0.7768 -0.6294 -0.0206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.158 0.352</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.056 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.053 0.117</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">-0.0774 0.145 0.9864 0.9704 -0.2162 0.1079 0.2289 0.9655 -0.124</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.0092 0.0197</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.401 -1.236 2.637</vector3>
                     <vector3 dictRef="g:coupling.g">-0.5 -0.441 0.941</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.467 -0.412 0.88</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9276 0.007 0.3734 -0.3651 -0.193 0.9107 -0.0784 0.9812 0.1765</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.475 -1.023 2.498</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.365 0.891</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.341 0.833</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">-0.136 0.1906 0.9722 0.987 0.111 0.1163 -0.0858 0.9754 -0.2032</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0116 0.0237</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.489 -6.173 12.662</vector3>
                     <vector3 dictRef="g:coupling.g">-2.315 -2.203 4.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.164 -2.059 4.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1117 0.1771 0.9778 0.8838 -0.4322 0.1792 0.4544 0.8842 -0.1083</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0025 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.062 -1.321 3.383</vector3>
                     <vector3 dictRef="g:coupling.g">-0.736 -0.471 1.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.688 -0.441 1.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7358 0.1943 -0.6487 0.3257 0.7384 0.5905 -0.5937 0.6458 -0.4801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.003 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.546 -0.508 1.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.195 -0.181 0.376</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.17 0.352</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">0.5222 0.2088 0.8268 0.732 0.3877 -0.5602 -0.4376 0.8978 0.0496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4081 -0.4004 0.8085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-54.761 -53.735 108.496</vector3>
                     <vector3 dictRef="g:coupling.g">-19.54 -19.174 38.714</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.266 -17.924 36.19</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.6389 -0.4178 0.6459 0.6186 0.22 0.7542 -0.4572 0.8815 0.1179</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3573 -0.3527 0.7101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.781 -13.604 27.385</vector3>
                     <vector3 dictRef="g:coupling.g">-4.917 -4.854 9.772</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.597 -4.538 9.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.7604 0.37 0.5338 -0.55 0.8039 0.2262 -0.3454 -0.4656 0.8148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0537 -0.0041 0.0577</vector3>
                     <vector3 dictRef="g:coupling.mhz">-28.631 -2.166 30.796</vector3>
                     <vector3 dictRef="g:coupling.g">-10.216 -0.773 10.989</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.55 -0.722 10.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0133 -0.0095 0.9999 -0.2428 0.97 0.0125 0.97 0.2429 -0.0106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0536 -0.0038 0.0574</vector3>
                     <vector3 dictRef="g:coupling.mhz">-28.576 -2.029 30.606</vector3>
                     <vector3 dictRef="g:coupling.g">-10.197 -0.724 10.921</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.532 -0.677 10.209</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">0.7229 -0.6841 0.0975 0.6111 0.6988 0.3718 -0.3224 -0.2092 0.9232</matrix>
                     <vector3 dictRef="g:coupling.au">-0.016 -0.0077 0.0237</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.146 -1.033 3.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.766 -0.369 1.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.716 -0.345 1.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.3537 0.8605 -0.3667 -0.2961 0.2689 0.9165 0.8873 0.4327 0.1597</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 -0.0063 0.02</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.841 -0.844 2.685</vector3>
                     <vector3 dictRef="g:coupling.g">-0.657 -0.301 0.958</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.614 -0.282 0.896</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">0.7887 -0.3771 0.4856 0.1961 0.9028 0.3826 -0.5827 -0.2066 0.786</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0059 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.911 -3.174 7.085</vector3>
                     <vector3 dictRef="g:coupling.g">-1.396 -1.132 2.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.305 -1.059 2.363</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">0.8461 0.5289 0.0663 -0.5226 0.8476 -0.0918 -0.1047 0.0431 0.9936</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0053 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.553 -2.839 6.392</vector3>
                     <vector3 dictRef="g:coupling.g">-1.268 -1.013 2.281</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.185 -0.947 2.132</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9325 -0.3057 -0.1924 0.3594 0.8384 0.4097 0.0361 -0.4512 0.8917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0052 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.661 -2.759 6.42</vector3>
                     <vector3 dictRef="g:coupling.g">-1.306 -0.985 2.291</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.221 -0.92 2.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">-0.4532 -0.1519 0.8783 -0.5398 0.8309 -0.1348 0.7094 0.5352 0.4586</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0053 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.483 -2.829 6.312</vector3>
                     <vector3 dictRef="g:coupling.g">-1.243 -1.01 2.252</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.162 -0.944 2.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">0.5102 -0.5614 0.6515 -0.3367 0.5666 0.752 0.7914 0.6031 -0.1</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0059 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.818 -3.132 6.95</vector3>
                     <vector3 dictRef="g:coupling.g">-1.362 -1.118 2.48</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.274 -1.045 2.318</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">0.0634 0.8651 -0.4976 -0.3108 0.4909 0.8139 0.9484 0.1031 0.3</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0053 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.221 -2.823 6.044</vector3>
                     <vector3 dictRef="g:coupling.g">-1.149 -1.007 2.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.074 -0.942 2.016</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">PT267493.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-10T08:09:40.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.37482975e+00 1.04715805e+00 -7.35353692e-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">6.0362 2.6616 -1.8691</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8566</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.5731 -175.5636 -179.1256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7669 2.0093 4.7682</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8477 -1.1428 -4.7049 5.7669 2.0093 4.7682</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.1971 4.8088 -9.3980 13.8301 34.4714 -11.3356 24.2262 7.3971 -7.5857 4.1530</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5900.3778 -4980.2472 -3274.7481 29.2060 60.8901 91.5580 43.9522 30.3490 14.5990 -1881.0752 -1595.8580 -1309.0741 60.9082 -46.2541 24.5508</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750009</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.336E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.028E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.118481,1.2263747,-5.3448556,-4.7394723,-1.2581694,-1.2447205</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H38B1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.6798206 -0.1823335 0.2498351</array>
               </module>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a63"
                        x3="1.802533"
                        y3="-2.088634"
                        z3="-0.029242">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a64"
                        x3="0.356155"
                        y3="-4.828498"
                        z3="0.504018">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a65"
                        x3="0.281599"
                        y3="-4.755206"
                        z3="2.282268">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a66"
                        x3="-0.285821"
                        y3="-3.365934"
                        z3="1.30433">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a67"
                        x3="0.028249"
                        y3="-1.158323"
                        z3="1.468138">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a54" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a54 a67" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a66" order="S"/>
                  <bond atomRefs2="a60 a65" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
               </bondArray>
               <formula concise="C26H38BN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.10259999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H30BN.C3H8N/c1-6-23(7-2)16-22(3,4)25(5)21(23)24-19-14-10-8-12-17(19)18-13-9-11-15-20(18)24;1-4(2)3/h8-15,24H,6-7,16H2,1-5H3;1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,8,12,50,16,23,35,43,33,45,37,41,31,47,4,39,40,30,49,2,7,3,54,1;55,59,60,56/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20);(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.4;1.3/rA:67nNC3CCHHCCHHHCHHHCHHCHHHCHHCHHHC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HC3CHHHB4C3NHHCCHHHHHHH/rB:s1;s2;s3;s4;s4;s1s4;s7;s8;s8;s8;s7;s12;s12;s12;s3;s16;s16;s16;s19;s19;s19;s3;s23;s23;s23;s26;s26;s26;;s30;s31;s31;s33;s33;s35;s35;s37;s30s37;s39;s40;s41;s41;s43;s43;s45;s45;s47;s40s47;s1;s50;s50;s50;s2s30s49;;s55;s55;s55;s56;s56;s59;s59;s59;s60;s60;s60;s54;/rC:1.8328,.8374,.6756;.7566,.5113,.0066;.8254,1.1441,-1.381;1.9232,2.2123,-1.2074;2.5252,2.3732,-2.1103;1.4568,3.174,-.9578;2.7774,1.7588,-.0199;4.0305,.9905,-.454;4.583,.586,.4069;4.7071,1.6701,-.9919;3.7781,.1573,-1.1238;3.1476,2.9268,.8937;2.2429,3.4116,1.2902;3.7113,3.674,.3163;3.7777,2.6127,1.7386;-.5144,1.7334,-1.8746;-.4042,1.9434,-2.9512;-1.2707,.94,-1.8018;-1.0288,2.9894,-1.1776;-.4504,3.8879,-1.4433;-1.0271,2.8837,-.0835;-2.0702,3.1774,-1.4755;1.2302,-.0146,-2.346;1.9173,-.7105,-1.8372;.32,-.5978,-2.5418;1.8558,.4134,-3.669;2.8705,.8204,-3.5417;1.2511,1.1743,-4.1849;1.9365,-.4521,-4.3426;-1.4159,-1.1579,-.4006;-1.2172,-2.2276,-1.2762;-.2229,-2.6728,-1.3812;-2.2757,-2.7472,-2.0276;-2.1032,-3.5827,-2.7111;-3.5564,-2.2052,-1.9048;-4.3813,-2.6143,-2.4931;-3.7866,-1.1487,-1.0232;-4.7934,-.7351,-.9188;-2.7241,-.6357,-.277;-2.7588,.4632,.709;-3.8482,1.2561,1.0744;-4.8296,1.099,.6186;-3.6766,2.2609,2.027;-4.5235,2.888,2.316;-2.4266,2.4638,2.615;-2.3004,3.2482,3.3656;-1.3396,1.6666,2.2451;-.3663,1.8468,2.7126;-1.4868,.6607,1.2896;2.1715,.366,2.0102;1.8098,1.0748,2.7675;1.7203,-.6167,2.1942;3.2617,.2813,2.0993;-.4283,-.3906,.6285;2.3073,-3.1492,2.6071;1.8223,-3.6441,1.4136;1.9022,-3.5947,3.5187;3.3558,-2.8361,2.6086;2.3028,-3.0514,.1923;.4738,-4.1652,1.3748;3.3864,-2.8717,.2635;2.1243,-3.7305,-.656;1.8025,-2.0886,-.0292;.3562,-4.8285,.504;.2816,-4.7552,2.2823;-.2858,-3.3659,1.3043;.0282,-1.1583,1.4681;</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="67">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="67">14 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 12 1 12 1 12 1 12 1 12 12 12 1 12 1 12 1 12 1 12 12 1 1 1 11 12 14 1 1 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="67">14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="67">2 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 1 0 1 0 1 0 1 0 0 1 1 1 3 0 2 1 1 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="67">4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 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:  "8Cl_TMA_add2.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="72">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 R67 R68 R69 R70 R71 R72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 1 2 2 3 3 3 4 4 4 7 7 8 8 8 12 12 12 16 16 16 19 19 19 23 23 23 24 26 26 26 30 30 30 31 31 33 33 35 35 37 37 39 40 40 41 41 43 43 45 45 47 47 49 50 50 50 52 54 55 55 55 55 56 56 59 59 59 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 7 50 3 54 4 16 23 5 6 7 8 12 9 10 11 13 14 15 17 18 19 20 21 22 24 25 26 63 27 28 29 31 39 54 32 33 34 35 36 37 38 39 40 41 49 42 43 44 45 46 47 48 49 54 51 52 53 58 67 56 57 58 67 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="72">1.3084 1.4916 1.4555 1.5266 1.6138 1.5415 1.5446 1.5613 1.0971 1.0976 1.5315 1.5327 1.5283 1.1 1.0995 1.0985 1.1003 1.0998 1.0998 1.1024 1.0985 1.5258 1.1011 1.0992 1.0994 1.1023 1.0986 1.5248 2.2763 1.1006 1.1004 1.0997 1.3966 1.414 1.6196 1.0945 1.3982 1.0931 1.3961 1.0927 1.3951 1.0934 1.396 1.4769 1.3961 1.4121 1.0934 1.3952 1.0927 1.3963 1.093 1.3979 1.0947 1.3952 1.6318 1.0985 1.0969 1.0971 2.7878 1.2259 1.3801 1.0925 1.0943 3.2334 1.4401 1.4461 1.1007 1.1012 1.1074 1.101 1.0993 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="133">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 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">2 2 7 1 1 3 2 2 2 4 4 16 3 3 3 5 5 6 1 1 1 4 4 8 7 7 7 9 9 10 7 7 7 13 13 14 3 3 3 17 17 18 16 16 16 20 20 21 3 3 3 24 24 25 23 23 23 23 27 27 28 31 31 39 30 30 32 31 31 34 33 33 36 35 35 38 30 30 37 39 39 41 40 40 42 41 41 44 43 43 46 45 45 48 40 40 47 1 1 1 51 51 52 50 2 2 2 30 30 49 56 56 56 57 57 58 55 55 59 52 56 56 56 61 61 62 56 56 56 64 64 65 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 24 26 26 26 26 26 26 30 30 30 31 31 31 33 33 33 35 35 35 37 37 37 39 39 39 40 40 40 41 41 41 43 43 43 45 45 45 47 47 47 49 49 49 50 50 50 50 50 50 52 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 58 59 59 59 59 59 59 60 60 60 60 60 60 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">7 50 50 3 54 54 4 16 23 16 23 23 5 6 7 6 7 7 4 8 12 8 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 63 27 28 29 28 29 29 39 54 54 32 33 33 34 35 35 36 37 37 38 39 39 37 40 40 41 49 49 42 43 43 44 45 45 46 47 47 48 49 49 47 54 54 51 52 53 52 53 53 58 30 49 67 49 67 67 57 58 67 58 67 67 59 60 60 55 61 62 63 62 63 63 64 65 66 65 66 66 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="133">115.8781 125.4189 118.6997 108.9255 123.1038 127.9552 102.5301 114.1714 105.415 112.9138 113.5311 108.0913 113.562 109.2775 106.223 106.9657 112.0567 108.6703 101.0211 109.8889 110.2883 112.6339 111.8584 110.7556 111.9217 109.382 111.4127 107.5223 108.2835 108.1723 110.6749 109.2387 112.3197 108.138 108.6615 107.6778 107.341 107.4869 117.4226 105.7256 108.8429 109.3998 112.6038 112.0214 109.6582 108.5288 107.0197 106.721 110.1728 106.8164 115.7419 105.2818 108.779 109.5305 135.8372 112.4385 112.051 109.9153 107.7671 107.1112 107.3028 117.9861 132.4184 109.4893 120.0588 120.9234 119.0177 120.0379 120.1911 119.7705 119.983 120.0653 119.9495 119.916 119.3698 120.7133 121.4495 110.784 127.7664 127.9963 110.9437 121.0589 120.6478 119.4542 119.8974 119.9096 120.1532 119.9369 119.7964 120.1257 120.0779 118.9799 120.6836 120.3355 118.5226 109.1247 132.3381 110.271 110.3838 109.3166 109.0878 108.7243 109.0244 119.7917 117.8772 105.8039 109.9053 99.622 111.4462 111.5686 116.425 116.1364 70.6395 118.0862 106.4832 119.9799 117.9411 118.6929 115.891 70.4541 109.9287 110.2045 112.1343 108.0645 108.403 107.9906 109.7535 109.5277 112.4666 108.1103 108.1727 108.7033 131.4924</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">A134 A135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">156.682</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">194.1211</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="205">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="205">7 7 50 50 2 2 2 50 50 50 2 2 2 7 7 7 1 1 1 54 54 54 1 1 1 3 3 3 2 2 2 16 16 16 23 23 23 2 2 2 4 4 4 23 23 23 2 2 2 4 4 4 16 16 16 3 3 3 5 5 5 6 6 6 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 3 3 3 17 17 17 18 18 18 3 25 26 3 3 3 24 24 24 25 25 25 23 39 39 54 54 31 31 54 54 31 31 31 39 39 39 30 30 32 32 31 31 34 34 33 33 36 36 35 35 38 38 30 30 37 37 39 39 49 49 39 39 41 41 40 40 42 42 41 41 44 44 43 43 46 46 45 45 48 48 40 40 40 47 47 47 1 51 53 50 2 2 2 30 30 30 49 49 49 57 57 58 58 67 67 56 57 67 55 55 55 60 60 60 55 55 55 59 59 59 56 61 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="205">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 43 43 43 43 45 45 45 45 47 47 47 47 49 49 49 49 49 49 50 50 50 52 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 59 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="205">2 2 2 2 7 7 7 7 7 7 50 50 50 50 50 50 3 3 3 3 3 3 54 54 54 54 54 54 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 24 24 24 26 26 26 26 26 26 26 26 26 63 31 31 31 31 39 39 39 39 54 54 54 54 54 54 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 41 41 41 41 49 49 49 49 43 43 43 43 45 45 45 45 47 47 47 47 49 49 49 49 54 54 54 54 54 54 52 52 52 58 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 63 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="205">3 54 3 54 4 8 12 4 8 12 51 52 53 51 52 53 4 16 23 4 16 23 30 49 67 30 49 67 5 6 7 5 6 7 5 6 7 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 1 8 12 1 8 12 1 8 12 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 63 63 63 27 28 29 27 28 29 27 28 29 59 32 33 32 33 37 40 37 40 2 49 67 2 49 67 34 35 34 35 36 37 36 37 38 39 38 39 30 40 30 40 41 49 41 49 42 43 42 43 47 54 47 54 44 45 44 45 46 47 46 47 48 49 48 49 40 54 40 54 2 30 67 2 30 67 58 58 58 55 56 57 58 56 57 58 56 57 58 59 60 59 60 59 60 52 52 52 61 62 63 61 62 63 64 65 66 64 65 66 24 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="205">3.0032 -175.6679 -176.3297 4.9992 11.6847 -107.4852 130.1351 -168.9352 71.8949 -50.4847 -93.1254 27.4806 147.3969 87.5589 -151.8351 -31.9187 -16.2785 -138.753 102.7686 162.3097 39.8352 -78.6432 -158.5322 91.2102 -29.3752 23.0621 -87.1954 152.2191 146.5832 -94.091 22.9718 -90.0953 29.2306 146.2934 33.3939 152.7198 -90.2174 -167.1557 -53.8231 69.9427 76.2358 -170.4316 -46.6657 -50.2113 63.1213 -173.1128 -34.6121 79.2397 -158.5217 76.828 -169.3202 -47.0816 -157.0858 -43.234 79.0045 -20.9907 96.1847 -138.2974 -145.5378 -28.3624 97.1555 96.4771 -146.3475 -20.8295 -62.6381 178.3088 58.7652 -174.4218 66.5251 -53.0184 59.4642 -59.5889 -179.1325 -52.1104 -171.0649 69.5323 59.4758 -59.4786 -178.8815 -173.9788 67.0667 -52.3361 72.6539 -50.0096 -168.307 -49.4779 -172.1415 69.5612 -164.5522 72.7843 -45.5131 62.4941 -52.3336 -169.653 70.8826 -50.6829 -169.8959 -53.7505 -175.3159 65.471 -168.3323 70.1023 -49.1107 149.0339 -178.615 1.2941 -2.81 177.0992 -1.2837 178.642 -177.9997 1.926 69.0441 -177.2418 -59.3895 -114.885 -1.1709 116.6814 179.8019 -0.4322 -0.288 179.4778 -179.9537 -0.495 -0.1872 179.2715 -179.1594 0.5081 0.2994 179.9669 0.3946 -179.5175 -179.9406 0.1473 177.6594 -1.9613 -2.4208 177.9585 0.2508 -179.4898 179.8373 0.0967 179.8857 1.1069 0.2347 -178.5442 179.7933 -0.4261 0.0507 179.8314 -179.5894 0.4224 0.1912 -179.797 179.5468 -0.0837 -0.4413 179.9281 -0.2404 178.1987 -179.8659 -1.4269 122.7575 0.0149 -117.746 -55.7909 -178.5335 63.7056 116.0823 -122.6062 -4.0099 -176.6927 -99.4647 150.5048 9.9419 22.6681 -87.3625 132.0747 146.5162 36.4857 -104.0772 178.0931 29.4696 -35.8645 175.512 78.8159 -69.8076 96.6643 -117.8759 14.8999 41.6951 160.7007 -78.9686 -168.8145 -49.8089 70.5218 -159.9144 -41.3725 79.6147 50.8351 169.377 -69.6358 -173.985 64.4724 -52.3769</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="205">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">local minimum</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="195">0.00040 0.00062 0.00097 0.00162 0.00192 0.00204 0.00218 0.00241 0.00251 0.00256 0.00307 0.00407 0.00424 0.00484 0.00516 0.00615 0.00734 0.00839 0.00861 0.00895 0.01006 0.01065 0.01254 0.01448 0.01583 0.01712 0.01824 0.01832 0.01871 0.01945 0.02140 0.02185 0.02303 0.02356 0.02519 0.02582 0.02608 0.02665 0.02864 0.02904 0.02921 0.03028 0.03047 0.03242 0.03430 0.03607 0.03730 0.03762 0.03849 0.03877 0.04019 0.04102 0.04335 0.04354 0.04414 0.04426 0.04464 0.04509 0.04544 0.04577 0.04593 0.04634 0.04668 0.04874 0.05325 0.05435 0.05837 0.05863 0.06007 0.06040 0.06207 0.06451 0.06492 0.07024 0.07259 0.07919 0.08313 0.08545 0.09120 0.09757 0.09847 0.10482 0.10791 0.10910 0.11043 0.11301 0.11529 0.11746 0.11762 0.12038 0.12050 0.12118 0.12150 0.12163 0.12191 0.12257 0.12469 0.12505 0.13018 0.13142 0.13975 0.14507 0.14593 0.14735 0.14912 0.15229 0.15282 0.15501 0.15845 0.16086 0.16581 0.16737 0.17240 0.17412 0.17568 0.17933 0.18380 0.19121 0.19290 0.19344 0.19383 0.19666 0.19873 0.20194 0.20452 0.20759 0.21316 0.22224 0.22664 0.23763 0.25842 0.27333 0.27776 0.28064 0.28245 0.28966 0.29166 0.29950 0.30430 0.31404 0.31929 0.32190 0.32566 0.32967 0.33310 0.33588 0.33810 0.33919 0.33945 0.34144 0.34178 0.34236 0.34346 0.34492 0.34559 0.34567 0.34580 0.34667 0.34677 0.34736 0.34743 0.34768 0.34795 0.34893 0.35124 0.35227 0.35252 0.35466 0.35591 0.35683 0.35791 0.35860 0.35867 0.36044 0.36084 0.36129 0.36168 0.36321 0.36371 0.36524 0.36966 0.38103 0.38952 0.39718 0.40523 0.42582 0.42737 0.47080 0.47471 0.48017 0.48521 0.48927 0.51860 0.52018 0.54824</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 71.96 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">0.00028832 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:string" dictRef="g:symbol" size="133">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 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">2 2 7 1 1 3 2 2 2 4 4 16 3 3 3 5 5 6 1 1 1 4 4 8 7 7 7 9 9 10 7 7 7 13 13 14 3 3 3 17 17 18 16 16 16 20 20 21 3 3 3 24 24 25 23 23 23 23 27 27 28 31 31 39 30 30 32 31 31 34 33 33 36 35 35 38 30 30 37 39 39 41 40 40 42 41 41 44 43 43 46 45 45 48 40 40 47 1 1 1 51 51 52 50 2 2 2 30 30 49 56 56 56 57 57 58 55 55 59 52 56 56 56 61 61 62 56 56 56 64 64 65 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 23 23 23 24 26 26 26 26 26 26 30 30 30 31 31 31 33 33 33 35 35 35 37 37 37 39 39 39 40 40 40 41 41 41 43 43 43 45 45 45 47 47 47 49 49 49 50 50 50 50 50 50 52 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 58 59 59 59 59 59 59 60 60 60 60 60 60 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">7 50 50 3 54 54 4 16 23 16 23 23 5 6 7 6 7 7 4 8 12 8 12 12 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 63 27 28 29 28 29 29 39 54 54 32 33 33 34 35 35 36 37 37 38 39 39 37 40 40 41 49 49 42 43 43 44 45 45 46 47 47 48 49 49 47 54 54 51 52 53 52 53 53 58 30 49 67 49 67 67 57 58 67 58 67 67 59 60 60 55 61 62 63 62 63 63 64 65 66 65 66 66 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="133">115.8781 125.4189 118.6997 108.9255 123.1038 127.9552 102.5301 114.1714 105.415 112.9138 113.5311 108.0913 113.562 109.2775 106.223 106.9657 112.0567 108.6703 101.0211 109.8889 110.2883 112.6339 111.8584 110.7556 111.9217 109.382 111.4127 107.5223 108.2835 108.1723 110.6749 109.2387 112.3197 108.138 108.6615 107.6778 107.341 107.4869 117.4226 105.7256 108.8429 109.3998 112.6038 112.0214 109.6582 108.5288 107.0197 106.721 110.1728 106.8164 115.7419 105.2818 108.779 109.5305 135.8372 112.4385 112.051 109.9153 107.7671 107.1112 107.3028 117.9861 132.4184 109.4893 120.0588 120.9234 119.0177 120.0379 120.1911 119.7705 119.983 120.0653 119.9495 119.916 119.3698 120.7133 121.4495 110.784 127.7664 127.9963 110.9437 121.0589 120.6478 119.4542 119.8974 119.9096 120.1532 119.9369 119.7964 120.1257 120.0779 118.9799 120.6836 120.3355 118.5226 109.1247 132.3381 110.271 110.3838 109.3166 109.0878 108.7243 109.0244 119.7917 117.8772 105.8039 109.9053 99.622 111.4462 111.5686 116.425 116.1364 70.6395 118.0862 106.4832 119.9799 117.9411 118.6929 115.891 70.4541 109.9287 110.2045 112.1343 108.0645 108.403 107.9906 109.7535 109.5277 112.4666 108.1103 108.1727 108.7033 131.4924</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">A134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">67</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">55</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">156.682</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="204">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="204">7 7 50 50 2 2 2 50 50 50 2 2 2 7 7 7 1 1 1 54 54 54 1 1 1 3 3 3 2 2 2 16 16 16 23 23 23 2 2 2 4 4 4 23 23 23 2 2 2 4 4 4 16 16 16 3 3 3 5 5 5 6 6 6 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 3 3 3 17 17 17 18 18 18 3 25 26 3 3 3 24 24 24 25 25 25 23 39 39 54 54 31 31 54 54 31 31 31 39 39 39 30 30 32 32 31 31 34 34 33 33 36 36 35 35 38 38 30 30 37 37 39 39 49 49 39 39 41 41 40 40 42 42 41 41 44 44 43 43 46 46 45 45 48 48 40 40 40 47 47 47 1 51 53 50 2 2 2 30 30 30 49 49 49 57 57 58 58 67 67 56 57 67 55 55 55 60 60 60 55 55 55 59 59 59 56 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="204">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 23 23 23 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 40 40 40 40 41 41 41 41 43 43 43 43 45 45 45 45 47 47 47 47 49 49 49 49 49 49 50 50 50 52 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 56 56 56 56 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="204">2 2 2 2 7 7 7 7 7 7 50 50 50 50 50 50 3 3 3 3 3 3 54 54 54 54 54 54 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 24 24 24 26 26 26 26 26 26 26 26 26 63 31 31 31 31 39 39 39 39 54 54 54 54 54 54 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 41 41 41 41 49 49 49 49 43 43 43 43 45 45 45 45 47 47 47 47 49 49 49 49 54 54 54 54 54 54 52 52 52 58 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="204">3 54 3 54 4 8 12 4 8 12 51 52 53 51 52 53 4 16 23 4 16 23 30 49 67 30 49 67 5 6 7 5 6 7 5 6 7 17 18 19 17 18 19 17 18 19 24 25 26 24 25 26 24 25 26 1 8 12 1 8 12 1 8 12 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 63 63 63 27 28 29 27 28 29 27 28 29 59 32 33 32 33 37 40 37 40 2 49 67 2 49 67 34 35 34 35 36 37 36 37 38 39 38 39 30 40 30 40 41 49 41 49 42 43 42 43 47 54 47 54 44 45 44 45 46 47 46 47 48 49 48 49 40 54 40 54 2 30 67 2 30 67 58 58 58 55 56 57 58 56 57 58 56 57 58 59 60 59 60 59 60 52 52 52 61 62 63 61 62 63 64 65 66 64 65 66 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="204">3.0032 -175.6679 -176.3297 4.9992 11.6847 -107.4852 130.1351 -168.9352 71.8949 -50.4847 -93.1254 27.4806 147.3969 87.5589 -151.8351 -31.9187 -16.2785 -138.753 102.7686 162.3097 39.8352 -78.6432 -158.5322 91.2102 -29.3752 23.0621 -87.1954 152.2191 146.5832 -94.091 22.9718 -90.0953 29.2306 146.2934 33.3939 152.7198 -90.2174 -167.1557 -53.8231 69.9427 76.2358 -170.4316 -46.6657 -50.2113 63.1213 -173.1128 -34.6121 79.2397 -158.5217 76.828 -169.3202 -47.0816 -157.0858 -43.234 79.0045 -20.9907 96.1847 -138.2974 -145.5378 -28.3624 97.1555 96.4771 -146.3475 -20.8295 -62.6381 178.3088 58.7652 -174.4218 66.5251 -53.0184 59.4642 -59.5889 -179.1325 -52.1104 -171.0649 69.5323 59.4758 -59.4786 -178.8815 -173.9788 67.0667 -52.3361 72.6539 -50.0096 -168.307 -49.4779 -172.1415 69.5612 -164.5522 72.7843 -45.5131 62.4941 -52.3336 -169.653 70.8826 -50.6829 -169.8959 -53.7505 -175.3159 65.471 -168.3323 70.1023 -49.1107 149.0339 -178.615 1.2941 -2.81 177.0992 -1.2837 178.642 -177.9997 1.926 69.0441 -177.2418 -59.3895 -114.885 -1.1709 116.6814 179.8019 -0.4322 -0.288 179.4778 -179.9537 -0.495 -0.1872 179.2715 -179.1594 0.5081 0.2994 179.9669 0.3946 -179.5175 -179.9406 0.1473 177.6594 -1.9613 -2.4208 177.9585 0.2508 -179.4898 179.8373 0.0967 179.8857 1.1069 0.2347 -178.5442 179.7933 -0.4261 0.0507 179.8314 -179.5894 0.4224 0.1912 -179.797 179.5468 -0.0837 -0.4413 179.9281 -0.2404 178.1987 -179.8659 -1.4269 122.7575 0.0149 -117.746 -55.7909 -178.5335 63.7056 116.0823 -122.6062 -4.0099 -176.6927 -99.4647 150.5048 9.9419 22.6681 -87.3625 132.0747 146.5162 36.4857 -104.0772 178.0931 29.4696 -35.8645 175.512 78.8159 -69.8076 96.6643 -117.8759 14.8999 41.6951 160.7007 -78.9686 -168.8145 -49.8089 70.5218 -159.9144 -41.3725 79.6147 50.8351 169.377 -69.6358 -173.985 64.4724</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="204">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">625</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">596</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">596</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">991</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">625</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">106</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2975.2813934395</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">67</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">-0.0783392152</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">C26H38BN2(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">0.1824192 0.1566087 0.1307061</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= 621 621 621 621 621 MxSgAt= 67 MxSgA2= 67.</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">-1146.82040818045</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1146.82040818</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">0.7538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.132943022426e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.601080414938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.346113930107e+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=  1572864000 LenX=  1572066832 LenY=  1571675582</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">0.7538</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    67.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     68 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">20240 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    1572864000 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=T IPFlag=           0 FMFlag=      100000 FMFlg1=        2001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NMat0=   72 NMatS0=     72 NMatT0=    0 NMatD0=   72 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FMM levels:  10  Number of levels for PrismC:   9</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   204 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">202 vectors produced by pass  0 Test12= 1.04D-13 1.00D-09 XBig12= 3.22D+02 5.32D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  1 Test12= 1.04D-13 1.00D-09 XBig12= 3.37D+01 5.96D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  2 Test12= 1.04D-13 1.00D-09 XBig12= 7.69D-01 1.21D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  3 Test12= 1.04D-13 1.00D-09 XBig12= 9.83D-03 9.02D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  4 Test12= 1.04D-13 1.00D-09 XBig12= 9.78D-05 7.49D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  5 Test12= 1.04D-13 1.00D-09 XBig12= 6.92D-07 6.45D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  6 Test12= 1.04D-13 1.00D-09 XBig12= 5.06D-09 4.93D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">62 vectors produced by pass  7 Test12= 1.04D-13 1.00D-09 XBig12= 3.65D-11 3.59D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.04D-13 1.00D-09 XBig12= 3.13D-13 3.77D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 1.04D-13 1.00D-09 XBig12= 4.02D-15 7.31D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1461 with   204 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      304.83 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">338.869 -0.869 293.857 13.371 49.466 281.779</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">369.793 -6.426 325.978 21.099 57.777 325.087</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="67">N C C C H H C C H H H C H H H C H H C H H H C H H C H H H C C H C H C H C H C C C H C H C H C H C C H H H B C N H H C C H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="67">14 13 13 13 1 1 13 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 13 13 1 13 1 13 1 13 1 13 13 13 1 13 1 13 1 13 1 13 13 1 1 1 11 13 14 1 1 13 13 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.00022 -0.00003 -0.00002 0.00008 0.00002 -0.00000 0.00053 -0.00002 0.00000 0.00000 0.00001 0.00010 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00080 -0.00000 -0.00001 0.00007 0.00000 0.00002 -0.00000 -0.00012 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00014 0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00094 0.01593 -0.00000 -0.00048 -0.00008 0.00219 0.19088 0.09025 -0.00658 -0.00498 -0.00306 -0.00855 0.00193 0.00052 0.00593 0.00115 0.00158 0.00612 0.00060</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.07079 -0.03090 -0.02157 0.08514 0.10101 -0.00185 0.59150 -0.02082 0.00292 0.00636 0.02372 0.11664 0.00520 0.00654 0.01254 -0.00240 0.00296 -0.00212 0.00564 -0.00004 -0.00020 -0.00073 0.89688 -0.01699 -0.04061 0.07353 0.01650 0.06934 -0.00263 -0.13203 0.00897 0.03572 0.00173 -0.00138 -0.00407 0.00207 -0.00231 -0.00310 0.01342 0.15599 0.03261 0.02485 0.02725 -0.00863 -0.00484 0.00500 -0.01786 0.02346 1.05690 17.90607 -0.01209 -2.15351 -0.36098 3.14602 214.58104 29.15953 -29.40525 -22.24718 -3.43913 -9.61713 8.61047 2.31844 26.52801 5.11934 7.07596 27.35899 2.69825</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.02526 -0.01103 -0.00770 0.03038 0.03604 -0.00066 0.21106 -0.00743 0.00104 0.00227 0.00846 0.04162 0.00185 0.00233 0.00447 -0.00086 0.00106 -0.00076 0.00201 -0.00002 -0.00007 -0.00026 0.32003 -0.00606 -0.01449 0.02624 0.00589 0.02474 -0.00094 -0.04711 0.00320 0.01275 0.00062 -0.00049 -0.00145 0.00074 -0.00082 -0.00111 0.00479 0.05566 0.01164 0.00887 0.00972 -0.00308 -0.00173 0.00178 -0.00637 0.00837 0.37713 6.38933 -0.00432 -0.76843 -0.12881 1.12258 76.56785 10.40485 -10.49252 -7.93835 -1.22717 -3.43163 3.07243 0.82728 9.46585 1.82671 2.52488 9.76237 0.96280</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.02361 -0.01031 -0.00719 0.02840 0.03369 -0.00062 0.19730 -0.00694 0.00097 0.00212 0.00791 0.03891 0.00173 0.00218 0.00418 -0.00080 0.00099 -0.00071 0.00188 -0.00001 -0.00007 -0.00024 0.29917 -0.00567 -0.01355 0.02453 0.00550 0.02313 -0.00088 -0.04404 0.00299 0.01192 0.00058 -0.00046 -0.00136 0.00069 -0.00077 -0.00104 0.00448 0.05203 0.01088 0.00829 0.00909 -0.00288 -0.00161 0.00167 -0.00596 0.00782 0.35254 5.97282 -0.00403 -0.71833 -0.12041 1.04940 71.57653 9.72657 -9.80853 -7.42086 -1.14717 -3.20793 2.87214 0.77335 8.84879 1.70763 2.36029 9.12598 0.90004</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="67">-0.002200 -0.001208 -0.000710 -0.000630 -0.000430 -0.000425 -0.001016 -0.000533 -0.000137 -0.000240 -0.000651 -0.000575 -0.000564 -0.000334 -0.000497 -0.000273 -0.000229 -0.000121 -0.000170 -0.000191 -0.000178 -0.000067 -0.000843 -0.001558 -0.000530 -0.000497 -0.000395 -0.000314 -0.000425 0.000569 0.000473 -0.000209 0.000326 0.000137 0.000392 0.000271 0.000465 0.000374 0.000674 0.000683 0.000382 0.000301 0.000141 0.000147 0.000129 0.000001 0.000029 -0.000299 0.001013 -0.007708 -0.002606 -0.011320 -0.000672 0.000130 -0.171054 -0.132434 -0.025363 0.053738 -0.008770 0.013485 -0.000280 -0.006089 -0.006618 0.003067 0.005630 0.009653 0.001822</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="67">0.001430 0.001578 0.000512 0.000633 0.000337 0.000563 0.001184 0.000694 0.000736 0.000342 0.000257 0.001077 0.001065 0.000633 0.001185 0.000216 0.000095 0.000039 0.000294 0.000291 0.000452 0.000165 -0.000093 -0.000209 -0.000343 -0.000134 -0.000036 -0.000030 -0.000237 -0.000526 -0.001077 -0.001616 -0.000624 -0.000524 -0.000392 -0.000278 -0.000321 -0.000217 -0.000307 -0.000082 -0.000005 -0.000067 0.000112 0.000065 0.000306 0.000299 0.000639 0.001175 0.000176 0.017670 0.004436 0.021991 0.004373 0.000828 0.573737 0.472320 0.002542 -0.000200 -0.010208 -0.006865 -0.005324 -0.005663 -0.001827 -0.000423 0.000597 -0.005673 0.001070</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="67">0.000771 -0.000371 0.000198 -0.000003 0.000094 -0.000138 -0.000168 -0.000161 -0.000599 -0.000102 0.000394 -0.000502 -0.000501 -0.000299 -0.000688 0.000056 0.000134 0.000082 -0.000124 -0.000099 -0.000274 -0.000098 0.000936 0.001768 0.000873 0.000631 0.000431 0.000344 0.000663 -0.000043 0.000604 0.001826 0.000298 0.000387 -0.000000 0.000006 -0.000145 -0.000158 -0.000367 -0.000601 -0.000378 -0.000235 -0.000252 -0.000212 -0.000435 -0.000300 -0.000668 -0.000877 -0.001189 -0.009962 -0.001830 -0.010671 -0.003701 -0.000958 -0.402684 -0.339886 0.022821 -0.053538 0.018979 -0.006620 0.005604 0.011752 0.008445 -0.002644 -0.006227 -0.003981 -0.002892</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="67">0.000038 -0.001430 -0.000312 -0.000015 0.000078 -0.000098 0.000724 0.000836 0.001423 0.000530 0.000806 0.000355 0.000051 0.000278 0.000663 -0.000363 -0.000215 -0.000467 -0.000326 -0.000202 -0.000455 -0.000281 -0.000610 -0.000187 -0.000300 -0.000001 0.000098 -0.000056 -0.000008 -0.001176 -0.000443 -0.000343 -0.000094 0.000064 -0.000148 -0.000044 -0.000295 -0.000224 -0.000661 -0.000654 -0.000549 -0.000333 -0.000436 -0.000319 -0.000638 -0.000446 -0.001033 -0.001119 -0.001983 0.006393 -0.000513 -0.002938 0.003569 -0.003530 -0.475776 -0.429575 -0.004019 0.014417 0.006219 0.012357 0.002725 -0.000676 0.000202 0.006420 0.009387 0.001584 -0.006206</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="67">-0.000170 0.000670 0.000259 0.000033 -0.000064 0.000053 -0.000592 -0.000609 -0.000814 -0.000386 -0.000823 -0.000091 -0.000007 -0.000081 -0.000064 0.000313 0.000221 0.000476 0.000189 0.000111 0.000188 0.000171 0.000769 0.000170 0.000673 -0.000003 -0.000144 0.000078 0.000004 0.001515 0.001697 0.002407 0.000953 0.000795 0.000607 0.000404 0.000497 0.000306 0.000752 0.000299 0.000147 0.000132 -0.000016 -0.000010 -0.000011 -0.000075 -0.000042 -0.000074 -0.000099 -0.000726 -0.000384 0.000694 -0.000282 0.002705 -0.029563 -0.055379 -0.037520 -0.001287 -0.009930 0.002763 -0.009335 -0.001875 0.000856 0.006061 -0.001924 0.004752 0.003803</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="67">-0.002115 -0.001778 -0.001158 -0.000848 -0.000618 -0.000524 -0.001524 -0.001063 -0.001066 -0.000633 -0.001385 -0.000467 -0.000272 -0.000314 -0.000234 -0.000577 -0.000442 -0.000560 -0.000362 -0.000298 -0.000350 -0.000253 -0.001575 -0.002086 -0.000880 -0.000618 -0.000571 -0.000434 -0.000415 -0.000977 -0.000458 -0.000551 -0.000103 0.000084 -0.000072 -0.000028 -0.000178 -0.000100 -0.000299 -0.000286 -0.000034 -0.000071 -0.000108 0.000004 0.000100 0.000111 -0.000064 0.000188 0.000002 -0.003631 0.001141 -0.007107 -0.001085 -0.002802 0.052570 0.111657 -0.033234 0.000318 -0.005509 0.004160 -0.002868 0.000693 -0.007022 0.004369 -0.000670 0.000835 -0.003134</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">0.9957 0.0382 0.0839 -0.0886 0.65 0.7547 0.0257 0.7589 -0.6507</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.001 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.04 0.125</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.014 0.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.013 0.042</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.8868 0.4426 0.1332 -0.3168 0.3722 0.8724 -0.3366 0.8158 -0.4703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.244 -0.184 0.429</vector3>
                     <vector3 dictRef="g:coupling.g">-0.087 -0.066 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.061 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2614 0.6683 0.6964 0.9496 -0.0487 -0.3097 -0.1731 0.7423 -0.6474</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.104 0.214</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.037 0.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.035 0.071</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9273 -0.2001 -0.3162 0.3738 0.5335 0.7587 -0.0168 0.8218 -0.5695</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.078 0.164</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.028 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.026 0.055</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9969 -0.0554 0.0557 -0.0078 0.6357 0.7719 0.0782 0.7699 -0.6333</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.221 0.455</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.079 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.074 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.9951 0.0544 -0.0831 0.0475 0.4741 0.8792 -0.0872 0.8788 -0.4692</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.232 -0.223 0.455</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.079 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.074 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">0.8326 0.0914 0.5463 -0.4886 0.5858 0.6466 0.2609 0.8053 -0.5324</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.178 -0.148 0.326</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.053 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.049 0.109</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.8792 -0.1512 0.4517 -0.2639 0.6349 0.7261 0.3966 0.7576 -0.5183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.117 0.249</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.042 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.039 0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.6729 -0.0895 0.7343 -0.5011 0.6751 0.5414 0.5442 0.7323 -0.4094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.648 -0.627 1.275</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.224 0.455</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.209 0.425</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.7746 -0.0115 0.6324 -0.4573 0.6806 0.5725 0.4369 0.7326 -0.5219</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.301 -0.292 0.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.104 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.097 0.197</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.8988 -0.4274 0.0974 0.2239 0.6386 0.7363 -0.3769 -0.6399 0.6697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.599 -0.564 1.163</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 -0.201 0.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 -0.188 0.388</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9409 -0.2542 -0.2239 0.2775 0.1996 0.9397 0.1942 0.9463 -0.2584</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.087 -0.084 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.03 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.028 0.057</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">0.9955 -0.0452 -0.0837 0.09 0.1628 0.9825 0.0308 0.9856 -0.1662</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.302 -0.291 0.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.104 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">0.9382 -0.3014 -0.1701 0.2429 0.223 0.9441 0.2466 0.927 -0.2824</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.21 0.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.075 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.07 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7491 -0.3281 -0.5755 0.5775 -0.1022 0.81 0.3246 0.9391 -0.1129</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.394 -0.376 0.77</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 -0.134 0.275</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.125 0.257</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9238 0.3371 -0.1815 -0.0781 0.6302 0.7725 -0.3748 0.6995 -0.6085</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.06 0.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.041</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">0.9229 0.3763 -0.0813 -0.2036 0.6562 0.7266 0.3268 -0.6541 0.6822</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.179 -0.175 0.354</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.062 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.058 0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.8152 0.567 -0.1186 -0.2804 0.5654 0.7757 0.5069 -0.599 0.6199</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.275 -0.266 0.541</vector3>
                     <vector3 dictRef="g:coupling.g">-0.098 -0.095 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.092 -0.089 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.9024 0.2745 -0.332 0.1373 0.5474 0.8256 -0.4084 0.7906 -0.4563</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.045 0.09</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.016 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.015 0.03</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">0.9344 0.173 -0.3112 0.1821 0.5189 0.8352 -0.306 0.8371 -0.4534</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.142 -0.139 0.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.05 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.046 0.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.7126 0.093 -0.6953 0.548 0.545 0.6345 -0.438 0.8332 -0.3374</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 -0.22 0.444</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.078 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.073 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.8609 0.3565 -0.3629 0.1086 0.5682 0.8157 -0.497 0.7417 -0.4505</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.134 0.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.048 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.045 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.3359 0.8163 0.4699 0.8957 -0.1225 -0.4274 0.2913 -0.5645 0.7723</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.168 -0.151 0.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.054 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.05 0.106</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">0.8042 0.5232 0.2819 -0.592 0.6637 0.4572 0.0522 -0.5346 0.8435</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.865 -0.79 1.654</vector3>
                     <vector3 dictRef="g:coupling.g">-0.308 -0.282 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.288 -0.263 0.552</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.5962 -0.5945 -0.5396 0.7328 0.6775 0.0633 0.328 -0.4332 0.8395</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.448 -0.4 0.848</vector3>
                     <vector3 dictRef="g:coupling.g">-0.16 -0.143 0.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.133 0.283</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">0.9897 0.1241 0.0707 -0.1429 0.8649 0.4812 -0.0015 -0.4864 0.8737</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 -0.064 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.023 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.021 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7541 -0.5973 -0.2731 0.6417 0.5815 0.5001 -0.1399 -0.5524 0.8218</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.225 -0.223 0.448</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.08 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.074 0.149</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">0.918 0.3728 0.1349 -0.3837 0.7493 0.5398 0.1002 -0.5473 0.8309</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.174 -0.167 0.341</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.06 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.056 0.114</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">0.9784 0.1942 0.0705 -0.2066 0.911 0.3568 0.0051 -0.3637 0.9315</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.228 -0.212 0.44</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.076 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.071 0.147</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">-0.216 0.6249 0.7502 0.6879 0.6427 -0.3373 0.6929 -0.4433 0.5687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0013 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.173 -0.171 0.344</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.061 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.057 0.115</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.1583 0.9823 0.1006 0.7143 -0.0436 -0.6985 0.6817 -0.1824 0.7085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.16 -0.156 0.316</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.056 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.052 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.8116 -0.1598 -0.5619 0.2028 0.9791 0.0145 0.5478 -0.1257 0.8271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.965 -0.905 1.869</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.323 0.667</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.302 0.624</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">-0.5626 0.539 0.6268 0.4232 0.8391 -0.3417 0.7102 -0.0731 0.7002</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.087 -0.085 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.03 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.028 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.6769 0.4065 -0.6136 -0.3487 0.9113 0.2191 0.6482 0.0657 0.7586</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.291 -0.282 0.573</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.101 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.094 0.191</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">-0.5542 -0.5189 0.6509 -0.2173 0.845 0.4887 0.8035 -0.1294 0.581</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.062 -0.053 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.018 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5507 -0.4306 0.7151 -0.2075 0.9004 0.3824 0.8085 -0.0622 0.5852</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.149 0.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.053 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.05 0.101</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">-0.1745 0.675 0.7169 0.5207 0.6812 -0.5146 0.8357 -0.2834 0.4704</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.02 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.018 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.4752 -0.292 0.83 0.1261 0.911 0.3926 0.8708 -0.2912 0.3961</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.159 -0.155 0.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.055 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.052 0.105</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">-0.5296 -0.2287 0.8168 0.2267 0.8898 0.3961 0.8174 -0.3949 0.4194</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.103 -0.082 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.037 -0.029 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.035 -0.027 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.0121 0.3944 0.9189 0.5448 0.7731 -0.3247 0.8385 -0.4967 0.2242</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.057 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.02 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.019 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.4718 -0.527 0.7068 0.3395 0.6313 0.6973 0.8137 -0.5689 0.119</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.06 -0.045 0.106</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.016 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.015 0.035</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.4649 -0.5096 0.724 0.2619 0.702 0.6623 0.8457 -0.4975 0.1929</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.144 -0.138 0.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.049 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.048 -0.046 0.094</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">0.5279 0.6044 0.5966 -0.4644 -0.3827 0.7986 0.7111 -0.6987 0.0787</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.05 -0.026 0.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 -0.009 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 -0.009 0.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.5788 0.6465 0.4971 -0.3181 -0.3823 0.8676 0.7509 -0.6603 -0.0156</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.116 -0.112 0.228</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.04 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.037 0.076</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">-0.472 -0.4714 0.745 0.5918 0.4568 0.6641 -0.6534 0.7544 0.0633</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 -0.05 0.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.018 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.017 0.039</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.5383 -0.5054 0.6744 0.6134 0.3139 0.7248 -0.5779 0.8038 0.141</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.173 -0.168 0.341</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.06 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.056 0.114</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">0.6803 0.5163 0.5203 -0.4233 -0.3027 0.8539 -0.5983 0.8012 -0.0127</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.106 -0.084 0.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 -0.03 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.035 -0.028 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.6616 0.4093 -0.6283 0.5824 0.2473 0.7744 -0.4724 0.8782 0.0748</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.491 -0.465 0.957</vector3>
                     <vector3 dictRef="g:coupling.g">-0.175 -0.166 0.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.164 -0.155 0.319</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">0.6164 0.7531 0.2301 -0.1293 -0.1914 0.973 0.7768 -0.6295 -0.0206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.158 0.352</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.056 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.053 0.117</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">-0.0774 0.145 0.9864 0.9704 -0.2162 0.1079 0.2289 0.9655 -0.124</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.0092 0.0197</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.401 -1.236 2.637</vector3>
                     <vector3 dictRef="g:coupling.g">-0.5 -0.441 0.941</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.467 -0.412 0.88</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9276 0.007 0.3734 -0.3651 -0.193 0.9107 -0.0784 0.9812 0.1765</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.475 -1.023 2.498</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.365 0.891</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.341 0.833</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">-0.136 0.1906 0.9722 0.987 0.111 0.1163 -0.0858 0.9754 -0.2032</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0116 0.0237</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.489 -6.173 12.662</vector3>
                     <vector3 dictRef="g:coupling.g">-2.315 -2.203 4.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.164 -2.059 4.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1117 0.1771 0.9778 0.8838 -0.4322 0.1792 0.4544 0.8842 -0.1083</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0025 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.062 -1.321 3.383</vector3>
                     <vector3 dictRef="g:coupling.g">-0.736 -0.471 1.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.688 -0.441 1.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7358 0.1942 -0.6487 0.3257 0.7384 0.5905 -0.5937 0.6458 -0.4801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.003 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.546 -0.508 1.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.195 -0.181 0.376</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.17 0.352</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">0.5222 0.2088 0.8268 0.732 0.3877 -0.5602 -0.4376 0.8978 0.0496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4081 -0.4004 0.8085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-54.76 -53.735 108.496</vector3>
                     <vector3 dictRef="g:coupling.g">-19.54 -19.174 38.714</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.266 -17.924 36.19</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.639 -0.4178 0.6459 0.6186 0.22 0.7543 -0.4572 0.8815 0.1179</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3573 -0.3527 0.7101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.781 -13.604 27.385</vector3>
                     <vector3 dictRef="g:coupling.g">-4.917 -4.854 9.772</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.597 -4.538 9.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.7604 0.37 0.5338 -0.55 0.8039 0.2262 -0.3454 -0.4656 0.8148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0537 -0.0041 0.0577</vector3>
                     <vector3 dictRef="g:coupling.mhz">-28.631 -2.166 30.796</vector3>
                     <vector3 dictRef="g:coupling.g">-10.216 -0.773 10.989</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.55 -0.722 10.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0133 -0.0095 0.9999 -0.2428 0.97 0.0125 0.97 0.2429 -0.0106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0536 -0.0038 0.0574</vector3>
                     <vector3 dictRef="g:coupling.mhz">-28.576 -2.029 30.605</vector3>
                     <vector3 dictRef="g:coupling.g">-10.197 -0.724 10.921</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.532 -0.677 10.209</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">0.7229 -0.6841 0.0975 0.6111 0.6988 0.3718 -0.3224 -0.2092 0.9232</matrix>
                     <vector3 dictRef="g:coupling.au">-0.016 -0.0077 0.0237</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.146 -1.033 3.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.766 -0.369 1.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.716 -0.345 1.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.3537 0.8605 -0.3667 -0.2961 0.2689 0.9165 0.8873 0.4327 0.1597</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 -0.0063 0.02</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.841 -0.844 2.685</vector3>
                     <vector3 dictRef="g:coupling.g">-0.657 -0.301 0.958</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.614 -0.282 0.896</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">0.7887 -0.3771 0.4856 0.1961 0.9028 0.3826 -0.5827 -0.2066 0.786</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0059 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.911 -3.174 7.085</vector3>
                     <vector3 dictRef="g:coupling.g">-1.396 -1.132 2.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.305 -1.059 2.363</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">0.8461 0.5289 0.0663 -0.5226 0.8476 -0.0918 -0.1047 0.0431 0.9936</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0053 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.553 -2.839 6.392</vector3>
                     <vector3 dictRef="g:coupling.g">-1.268 -1.013 2.281</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.185 -0.947 2.132</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9325 -0.3057 -0.1924 0.3594 0.8384 0.4097 0.0361 -0.4512 0.8917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0052 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.661 -2.759 6.42</vector3>
                     <vector3 dictRef="g:coupling.g">-1.306 -0.985 2.291</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.221 -0.92 2.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">-0.4532 -0.1519 0.8783 -0.5398 0.8309 -0.1348 0.7094 0.5352 0.4586</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0053 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.483 -2.829 6.312</vector3>
                     <vector3 dictRef="g:coupling.g">-1.243 -1.01 2.252</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.162 -0.944 2.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">0.5102 -0.5614 0.6515 -0.3367 0.5666 0.752 0.7914 0.6031 -0.1</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0059 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.818 -3.132 6.95</vector3>
                     <vector3 dictRef="g:coupling.g">-1.362 -1.118 2.48</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.274 -1.045 2.318</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">0.0634 0.8651 -0.4976 -0.3108 0.4909 0.8139 0.9484 0.1031 0.3</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0053 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.221 -2.823 6.044</vector3>
                     <vector3 dictRef="g:coupling.g">-1.149 -1.007 2.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.074 -0.942 2.016</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">PT58506.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-10T09:33:07.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-14.52530 -14.45747 -10.37023 -10.36233 -10.34089 -10.32663 -10.32388 -10.31896 -10.31777 -10.31021 -10.31014 -10.30682 -10.30111 -10.29431 -10.29200 -10.28121 -10.28074 -10.27997 -10.27987 -10.27978 -10.27935 -10.27867 -10.27866 -10.27619 -10.27608 -10.27501 -10.25935 -10.25342 -6.77520 -1.10344 -1.03019 -0.94128 -0.93794 -0.91800 -0.91369 -0.85545 -0.84864 -0.84466 -0.81873 -0.80970 -0.80603 -0.80383 -0.79492 -0.78823 -0.77844 -0.77326 -0.73283 -0.70258 -0.69569 -0.68399 -0.66487 -0.66348 -0.64217 -0.63733 -0.63486 -0.60971 -0.59509 -0.58835 -0.56964 -0.56444 -0.55997 -0.55849 -0.55193 -0.54947 -0.54602 -0.54085 -0.53449 -0.53193 -0.52241 -0.51597 -0.51020 -0.49950 -0.49619 -0.49352 -0.49185 -0.48649 -0.48205 -0.47806 -0.47581 -0.47062 -0.46655 -0.46361 -0.46036 -0.45525 -0.45442 -0.45185 -0.45054 -0.44739 -0.44512 -0.44142 -0.43215 -0.42753 -0.41753 -0.40630 -0.40345 -0.39665 -0.39089 -0.38840 -0.38196 -0.37230 -0.35006 -0.33987 -0.33865 -0.30384 -0.29120 -0.26469 -0.20890</array>
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="106">-14.52530 -14.45210 -10.37022 -10.36233 -10.34063 -10.32663 -10.32404 -10.31896 -10.31777 -10.31044 -10.31014 -10.30681 -10.30111 -10.29200 -10.28537 -10.28121 -10.28074 -10.27997 -10.27987 -10.27978 -10.27935 -10.27867 -10.27866 -10.27619 -10.27608 -10.27501 -10.25933 -10.25342 -6.77515 -1.10338 -1.01744 -0.94124 -0.93789 -0.91798 -0.91369 -0.85533 -0.84861 -0.84461 -0.81871 -0.80969 -0.80599 -0.80207 -0.79471 -0.77847 -0.77495 -0.77321 -0.73273 -0.70251 -0.69567 -0.68396 -0.66480 -0.64968 -0.64213 -0.63709 -0.63476 -0.60956 -0.59501 -0.58824 -0.56843 -0.56083 -0.55870 -0.55219 -0.55008 -0.54674 -0.54296 -0.53854 -0.53411 -0.52862 -0.52226 -0.51571 -0.50993 -0.49927 -0.49590 -0.49339 -0.49176 -0.48631 -0.48187 -0.47788 -0.47445 -0.47012 -0.46520 -0.46176 -0.45983 -0.45416 -0.45272 -0.45173 -0.44789 -0.44508 -0.44377 -0.44118 -0.43210 -0.42747 -0.41746 -0.40619 -0.40335 -0.39662 -0.39069 -0.38675 -0.38185 -0.35016 -0.33986 -0.33885 -0.32669 -0.30358 -0.29105 -0.26466</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.37482792e+00 1.04715941e+00 -7.35354185e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.38868523e+02 -8.69416539e-01 2.93857122e+02 1.33711042e+01 4.94663623e+01 2.81778946e+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">-3.7673 -3.1317 -0.0008 0.0005 0.0006 2.5691 24.6426 29.1370 38.8809</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="195">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="195">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.023</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.443</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.320509e+29</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">28.505841</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">65.637124</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.373708e+13</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">12.572532</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">28.949324</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.200000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.301030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.693147</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.301927e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.479902</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.525696</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.142029e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.152377</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.468956</scalar>
                     </list>
                  </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">6.0362 2.6616 -1.8691</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8566</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.5731 -175.5636 -179.1257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7669 2.0093 4.7681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8477 -1.1428 -4.7049 5.7669 2.0093 4.7681</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">44.1971 4.8088 -9.3980 13.8301 34.4714 -11.3356 24.2262 7.3971 -7.5857 4.1530</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5900.3781 -4980.2478 -3274.7484 29.2058 60.8900 91.5580 43.9521 30.3490 14.5989 -1881.0755 -1595.8582 -1309.0742 60.9080 -46.2543 24.5508</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.5919324</scalar>
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                         size="3"
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H30BN.C3H8N/c1-6-23(7-2)16-22(3,4)25(5)21(23)24-19-14-10-8-12-17(19)18-13-9-11-15-20(18)24;1-4(2)3/h8-15,24H,6-7,16H2,1-5H3;1H2,2-3H3">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
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                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H38BN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=allcheck</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
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                      formalCharge="0"
                      id="mol.l202.orient"
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                  <atom elementType="C"
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                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.79336"
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                  <atom elementType="C"
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                  <atom elementType="C"
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                  </atom>
                  <atom elementType="B"
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                  </atom>
                  <atom elementType="C"
                        id="a55"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="N"
                        id="a56"
                        x3="1.822274"
                        y3="-3.644128"
                        z3="1.413632">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="1.902239"
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                  </atom>
                  <atom elementType="H"
                        id="a58"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a59"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a60"
                        x3="0.473824"
                        y3="-4.16519"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a61"
                        x3="3.386371"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a62"
                        x3="2.124297"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a63"
                        x3="1.802533"
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                  </atom>
                  <atom elementType="H"
                        id="a64"
                        x3="0.356155"
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                  </atom>
                  <atom elementType="H"
                        id="a65"
                        x3="0.281599"
                        y3="-4.755206"
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                  </atom>
                  <atom elementType="H"
                        id="a66"
                        x3="-0.285821"
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                  </atom>
                  <atom elementType="H"
                        id="a67"
                        x3="0.028249"
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                        z3="1.468138">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a54" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a49" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a54 a67" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a66" order="S"/>
                  <bond atomRefs2="a60 a65" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
               </bondArray>
               <formula concise="C26H38BN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.10259999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H30BN.C3H8N/c1-6-23(7-2)16-22(3,4)25(5)21(23)24-19-14-10-8-12-17(19)18-13-9-11-15-20(18)24;1-4(2)3/h8-15,24H,6-7,16H2,1-5H3;1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,26,8,12,50,16,23,35,43,33,45,37,41,31,47,4,39,40,30,49,2,7,3,54,1;55,59,60,56/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20);(2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,24.4;1.3/rA:67nNC3CCHHCCHHHCHHHCHHCHHHCHHCHHHC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HC3CHHHB4C3NHHCCHHHHHHH/rB:s1;s2;s3;s4;s4;s1s4;s7;s8;s8;s8;s7;s12;s12;s12;s3;s16;s16;s16;s19;s19;s19;s3;s23;s23;s23;s26;s26;s26;;s30;s31;s31;s33;s33;s35;s35;s37;s30s37;s39;s40;s41;s41;s43;s43;s45;s45;s47;s40s47;s1;s50;s50;s50;s2s30s49;;s55;s55;s55;s56;s56;s59;s59;s59;s60;s60;s60;s54;/rC:1.8328,.8374,.6756;.7566,.5113,.0066;.8254,1.1441,-1.381;1.9232,2.2123,-1.2074;2.5252,2.3732,-2.1103;1.4568,3.174,-.9578;2.7774,1.7588,-.0199;4.0305,.9905,-.454;4.583,.586,.4069;4.7071,1.6701,-.9919;3.7781,.1573,-1.1238;3.1476,2.9268,.8937;2.2429,3.4116,1.2902;3.7113,3.674,.3163;3.7777,2.6127,1.7386;-.5144,1.7334,-1.8746;-.4042,1.9434,-2.9512;-1.2707,.94,-1.8018;-1.0288,2.9894,-1.1776;-.4504,3.8879,-1.4433;-1.0271,2.8837,-.0835;-2.0702,3.1774,-1.4755;1.2302,-.0146,-2.346;1.9173,-.7105,-1.8372;.32,-.5978,-2.5418;1.8558,.4134,-3.669;2.8705,.8204,-3.5417;1.2511,1.1743,-4.1849;1.9365,-.4521,-4.3426;-1.4159,-1.1579,-.4006;-1.2172,-2.2276,-1.2762;-.2229,-2.6728,-1.3812;-2.2757,-2.7472,-2.0276;-2.1032,-3.5827,-2.7111;-3.5564,-2.2052,-1.9048;-4.3813,-2.6143,-2.4931;-3.7866,-1.1487,-1.0232;-4.7934,-.7351,-.9188;-2.7241,-.6357,-.277;-2.7588,.4632,.709;-3.8482,1.2561,1.0744;-4.8296,1.099,.6186;-3.6766,2.2609,2.027;-4.5235,2.888,2.316;-2.4266,2.4638,2.615;-2.3004,3.2482,3.3656;-1.3396,1.6666,2.2451;-.3663,1.8468,2.7126;-1.4868,.6607,1.2896;2.1715,.366,2.0102;1.8098,1.0748,2.7675;1.7203,-.6167,2.1942;3.2617,.2813,2.0993;-.4283,-.3906,.6285;2.3073,-3.1492,2.6071;1.8223,-3.6441,1.4136;1.9022,-3.5947,3.5187;3.3558,-2.8361,2.6086;2.3028,-3.0514,.1923;.4738,-4.1652,1.3748;3.3864,-2.8717,.2635;2.1243,-3.7305,-.656;1.8025,-2.0886,-.0292;.3562,-4.8285,.504;.2816,-4.7552,2.2823;-.2858,-3.3659,1.3043;.0282,-1.1583,1.4681;</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=8Cl_TMA_add2.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</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="67">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="67">14 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 12 1 12 1 12 1 12 1 12 12 12 1 12 1 12 1 12 1 12 12 1 1 1 11 12 14 1 1 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="67">14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="67">2 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 0 1 0 1 0 1 0 1 0 0 0 1 0 1 0 1 0 1 0 0 1 1 1 3 0 2 1 1 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="67">4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 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:  "8Cl_TMA_add2.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">1614</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">1431</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1431</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2125</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1614</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">106</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2975.2813934395</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">67</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">-0.0783392152</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">C26H38BN2(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">0.1824192 0.1566087 0.1307061</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= 1592 1582 1585 1592 1592 MxSgAt= 67 MxSgA2= 67.</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">-1147.44991877890</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.73652792720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286609148302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03325428469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296726357486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03364351876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389234070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03374140721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097888451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03375903001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017622796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03376018238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001152368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03376050731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03376058205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03376060404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03376061141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03376061248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03376061272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1148.03376061272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1148.03376061</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7547</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.141135590472e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.611628291028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.347255885719e+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=  1572864000 LenX=  1567619194 LenY=  1565012584</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">0.7547</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="67">N C C C H H C C H H H C H H H C H H C H H H C H H C H H H C C H C H C H C H C C C H C H C H C H C C H H H B C N H H C C H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="67">14 13 13 13 1 1 13 13 1 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 13 13 1 13 1 13 1 13 1 13 13 13 1 13 1 13 1 13 1 13 13 1 1 1 11 13 14 1 1 13 13 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.00046 -0.00008 -0.00002 0.00008 0.00003 -0.00000 0.00040 -0.00002 -0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00064 -0.00001 -0.00001 0.00006 0.00000 0.00002 -0.00000 -0.00009 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00011 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00067 0.01339 -0.00002 -0.00059 -0.00010 0.00179 0.09382 0.04423 -0.00618 -0.00463 -0.00093 -0.00545 0.00181 0.00055 0.00643 0.00118 0.00147 0.00656 0.00067</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.14823 -0.09346 -0.02708 0.08751 0.12487 -0.00249 0.45215 -0.02188 -0.00015 0.00327 0.00993 0.08951 0.00137 0.00452 0.00984 0.00232 0.00174 -0.00192 0.00392 -0.00009 -0.00011 -0.00086 0.72050 -0.02503 -0.04424 0.07054 0.01728 0.07607 -0.00318 -0.10017 -0.00972 0.02743 -0.00147 -0.00110 0.00055 0.00176 -0.00515 -0.00280 0.01842 0.12695 0.03852 0.02736 0.00682 -0.00578 0.00730 0.00411 -0.01762 0.03206 0.75443 15.05155 -0.07305 -2.63248 -0.45617 2.56313 105.47329 14.29056 -27.60640 -20.70106 -1.04916 -6.12353 8.07546 2.46915 28.75386 5.29183 6.55498 29.31732 2.97725</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.05289 -0.03335 -0.00966 0.03123 0.04456 -0.00089 0.16134 -0.00781 -0.00005 0.00117 0.00354 0.03194 0.00049 0.00161 0.00351 0.00083 0.00062 -0.00068 0.00140 -0.00003 -0.00004 -0.00031 0.25709 -0.00893 -0.01579 0.02517 0.00617 0.02714 -0.00114 -0.03574 -0.00347 0.00979 -0.00053 -0.00039 0.00020 0.00063 -0.00184 -0.00100 0.00657 0.04530 0.01374 0.00976 0.00243 -0.00206 0.00260 0.00147 -0.00629 0.01144 0.26920 5.37077 -0.02606 -0.93933 -0.16277 0.91459 37.63549 5.09923 -9.85065 -7.38665 -0.37437 -2.18503 2.88152 0.88105 10.26009 1.88826 2.33898 10.46115 1.06236</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="67">0.04944 -0.03117 -0.00903 0.02919 0.04165 -0.00083 0.15082 -0.00730 -0.00005 0.00109 0.00331 0.02986 0.00046 0.00151 0.00328 0.00078 0.00058 -0.00064 0.00131 -0.00003 -0.00004 -0.00029 0.24033 -0.00835 -0.01476 0.02353 0.00576 0.02537 -0.00106 -0.03341 -0.00324 0.00915 -0.00049 -0.00037 0.00018 0.00059 -0.00172 -0.00093 0.00614 0.04234 0.01285 0.00913 0.00228 -0.00193 0.00243 0.00137 -0.00588 0.01070 0.25165 5.02066 -0.02437 -0.87810 -0.15216 0.85497 35.18210 4.76682 -9.20850 -6.90513 -0.34996 -2.04259 2.69368 0.82362 9.59126 1.76516 2.18651 9.77921 0.99311</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="67">-0.002375 -0.001258 -0.000704 -0.000638 -0.000429 -0.000425 -0.001029 -0.000538 -0.000138 -0.000238 -0.000646 -0.000571 -0.000565 -0.000333 -0.000491 -0.000270 -0.000227 -0.000119 -0.000168 -0.000190 -0.000175 -0.000066 -0.000831 -0.001555 -0.000526 -0.000499 -0.000393 -0.000313 -0.000425 0.000579 0.000464 -0.000202 0.000332 0.000139 0.000384 0.000271 0.000466 0.000371 0.000658 0.000705 0.000373 0.000300 0.000150 0.000146 0.000125 0.000001 0.000062 -0.000293 0.001033 -0.007997 -0.002625 -0.011238 -0.000579 0.000065 -0.179167 -0.143309 -0.023873 0.050121 -0.008596 0.013508 -0.000198 -0.006025 -0.006363 0.002951 0.005490 0.009457 0.001652</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="67">0.001115 0.001615 0.000509 0.000634 0.000334 0.000560 0.001168 0.000696 0.000724 0.000339 0.000258 0.001065 0.001063 0.000630 0.001174 0.000215 0.000095 0.000039 0.000291 0.000288 0.000447 0.000163 -0.000094 -0.000188 -0.000336 -0.000137 -0.000035 -0.000029 -0.000235 -0.000534 -0.001062 -0.001598 -0.000622 -0.000524 -0.000387 -0.000277 -0.000320 -0.000215 -0.000301 -0.000097 -0.000001 -0.000067 0.000109 0.000064 0.000305 0.000299 0.000623 0.001166 0.000151 0.018436 0.004405 0.021729 0.004236 0.000870 0.595158 0.504778 0.003143 0.004225 -0.010088 -0.007096 -0.005207 -0.005786 -0.001974 -0.000366 0.000529 -0.005868 0.001119</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="67">0.001260 -0.000357 0.000195 0.000004 0.000095 -0.000135 -0.000139 -0.000159 -0.000586 -0.000101 0.000388 -0.000494 -0.000497 -0.000297 -0.000683 0.000055 0.000133 0.000079 -0.000123 -0.000098 -0.000272 -0.000097 0.000925 0.001743 0.000862 0.000636 0.000427 0.000342 0.000660 -0.000045 0.000598 0.001801 0.000290 0.000385 0.000003 0.000006 -0.000147 -0.000156 -0.000357 -0.000608 -0.000372 -0.000233 -0.000259 -0.000210 -0.000430 -0.000300 -0.000685 -0.000873 -0.001183 -0.010438 -0.001781 -0.010491 -0.003657 -0.000936 -0.415990 -0.361469 0.020731 -0.054346 0.018684 -0.006412 0.005405 0.011812 0.008338 -0.002586 -0.006018 -0.003589 -0.002770</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="67">0.000092 -0.001428 -0.000301 -0.000016 0.000075 -0.000100 0.000769 0.000822 0.001407 0.000526 0.000803 0.000354 0.000052 0.000278 0.000660 -0.000361 -0.000214 -0.000463 -0.000324 -0.000202 -0.000453 -0.000279 -0.000646 -0.000202 -0.000299 -0.000000 0.000099 -0.000056 -0.000008 -0.001166 -0.000444 -0.000353 -0.000102 0.000061 -0.000148 -0.000045 -0.000297 -0.000223 -0.000652 -0.000653 -0.000546 -0.000331 -0.000442 -0.000317 -0.000634 -0.000445 -0.001032 -0.001118 -0.001961 0.006874 -0.000502 -0.002769 0.003524 -0.003602 -0.490989 -0.457102 -0.006910 0.014130 0.006674 0.012463 0.002853 -0.000661 0.000545 0.006555 0.009271 0.001817 -0.006008</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="67">-0.000131 0.000657 0.000254 0.000037 -0.000064 0.000053 -0.000649 -0.000606 -0.000805 -0.000385 -0.000814 -0.000095 -0.000008 -0.000081 -0.000065 0.000312 0.000221 0.000473 0.000188 0.000111 0.000189 0.000170 0.000808 0.000185 0.000670 -0.000004 -0.000144 0.000078 0.000004 0.001499 0.001673 0.002398 0.000953 0.000793 0.000602 0.000403 0.000496 0.000305 0.000739 0.000315 0.000142 0.000133 -0.000002 -0.000008 -0.000016 -0.000073 -0.000033 -0.000069 -0.000101 -0.000845 -0.000391 0.000721 -0.000281 0.002804 -0.031799 -0.060629 -0.038184 -0.001316 -0.010120 0.002149 -0.009195 -0.001901 0.000789 0.006086 -0.001994 0.004549 0.003752</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="67">-0.002238 -0.001703 -0.001150 -0.000858 -0.000614 -0.000522 -0.001582 -0.001046 -0.001059 -0.000629 -0.001369 -0.000467 -0.000275 -0.000313 -0.000236 -0.000573 -0.000439 -0.000554 -0.000359 -0.000297 -0.000348 -0.000251 -0.001591 -0.002092 -0.000876 -0.000617 -0.000569 -0.000431 -0.000413 -0.000942 -0.000465 -0.000566 -0.000095 0.000081 -0.000082 -0.000029 -0.000168 -0.000099 -0.000309 -0.000262 -0.000046 -0.000072 -0.000090 0.000003 0.000086 0.000109 -0.000043 0.000177 -0.000026 -0.004086 0.001046 -0.007464 -0.001130 -0.002929 0.058786 0.123066 -0.030867 -0.000298 -0.005656 0.004153 -0.002772 0.000754 -0.006889 0.004333 -0.000597 0.000836 -0.003104</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">0.9995 -0.0056 0.0325 -0.0185 0.7188 0.695 -0.0273 -0.6952 0.7183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0011 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.092 -0.041 0.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 -0.014 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.014 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.9113 0.4068 0.0632 -0.2396 0.3992 0.885 -0.3348 0.8217 -0.4613</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0013 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.175 0.423</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.062 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.058 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1687 0.6695 0.7234 0.9709 0.0137 -0.2391 -0.17 0.7427 -0.6477</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.103 0.212</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.037 0.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.034 0.071</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9283 -0.1986 -0.3143 0.3713 0.5372 0.7574 -0.0184 0.8198 -0.5724</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.087 -0.079 0.166</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.028 0.059</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.026 0.055</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9946 -0.0152 0.1031 -0.0696 0.6386 0.7664 0.0775 0.7694 -0.6341</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.233 -0.22 0.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.078 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.073 0.151</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.996 0.0838 -0.0314 -0.0118 0.4713 0.8819 -0.0887 0.878 -0.4704</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.232 -0.222 0.453</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.079 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.074 0.151</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">0.8253 0.0967 0.5563 -0.4947 0.5987 0.6299 0.2722 0.7951 -0.5419</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.185 -0.152 0.337</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.054 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.051 0.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.8752 -0.1392 0.4634 -0.2797 0.636 0.7192 0.3948 0.759 -0.5177</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.114 0.246</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.041 0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.038 0.082</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">0.691 -0.1122 0.7141 -0.4763 0.6724 0.5666 0.5437 0.7317 -0.4112</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.64 -0.622 1.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 -0.222 0.45</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 -0.207 0.421</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.7626 0.0061 0.6468 -0.4765 0.6815 0.5554 0.4375 0.7318 -0.5226</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.299 -0.289 0.588</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.103 0.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.096 0.196</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.8958 -0.4357 0.0882 0.2348 0.6321 0.7384 -0.3775 -0.6407 0.6685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.596 -0.556 1.152</vector3>
                     <vector3 dictRef="g:coupling.g">-0.213 -0.199 0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.199 -0.186 0.384</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9723 -0.2216 -0.0742 0.128 0.2396 0.9624 0.1955 0.9452 -0.2613</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.084 0.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.03 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.028 0.057</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">0.9982 -0.0395 -0.0447 0.0507 0.1668 0.9847 0.0314 0.9852 -0.1685</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.291 0.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.104 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">0.9414 -0.2988 -0.1563 0.2294 0.2277 0.9463 0.2471 0.9268 -0.2829</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.209 0.427</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.075 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.07 0.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.738 -0.3284 -0.5895 0.5909 -0.1074 0.7996 0.3259 0.9384 -0.1148</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.391 -0.373 0.764</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.133 0.273</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.124 0.255</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9245 0.3293 -0.1921 -0.0659 0.6343 0.7702 -0.3755 0.6994 -0.6081</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.062 -0.059 0.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.021 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.041</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">0.9295 0.3525 -0.1087 -0.1693 0.6695 0.7233 0.3277 -0.6539 0.6819</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.178 -0.174 0.352</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.062 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.058 0.117</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.825 0.545 -0.1493 -0.2478 0.5863 0.7713 0.5079 -0.5993 0.6188</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.272 -0.263 0.536</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.094 0.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.088 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.9029 0.2794 -0.3266 0.1303 0.5463 0.8274 -0.4096 0.7896 -0.4569</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.044 0.089</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.016 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.015 0.03</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">0.9357 0.1781 -0.3044 0.1737 0.5184 0.8373 -0.307 0.8364 -0.4542</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.141 -0.138 0.279</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.049 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.046 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.724 0.1048 -0.6818 0.5317 0.5448 0.6484 -0.4394 0.832 -0.3387</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.223 -0.218 0.442</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.078 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.073 0.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.859 0.3482 -0.3753 0.1211 0.5741 0.8098 -0.4975 0.741 -0.451</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.135 -0.133 0.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.048 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.044 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.3442 0.816 0.4643 0.8885 -0.1232 -0.442 0.3035 -0.5647 0.7675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.153 0.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.055 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.051 0.108</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">0.8037 0.5242 0.2816 -0.5924 0.6595 0.4628 0.0568 -0.5387 0.8406</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.865 -0.787 1.652</vector3>
                     <vector3 dictRef="g:coupling.g">-0.309 -0.281 0.589</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.289 -0.262 0.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.602 -0.5876 -0.5407 0.7277 0.6824 0.0686 0.3286 -0.4348 0.8384</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.396 0.843</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.141 0.301</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.132 0.281</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">0.9961 0.0763 0.0446 -0.0884 0.8717 0.482 -0.0021 -0.4841 0.875</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 -0.064 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.023 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.021 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7005 -0.6418 -0.312 0.6996 0.5313 0.4778 -0.1409 -0.553 0.8212</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 -0.222 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.079 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.074 0.149</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">0.9355 0.3362 0.1085 -0.3387 0.7664 0.5458 0.1004 -0.5473 0.8309</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.173 -0.166 0.339</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.059 0.121</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.055 0.113</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">0.981 0.1825 0.0657 -0.1938 0.9132 0.3585 0.0054 -0.3644 0.9312</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.211 0.438</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.075 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.07 0.146</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">0.6454 0.7286 -0.2295 -0.3119 0.5256 0.7915 0.6973 -0.4392 0.5664</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0013 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.17 -0.169 0.34</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.06 0.121</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.056 0.113</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.0927 0.9812 0.1691 0.7268 0.0494 -0.685 0.6805 -0.1864 0.7086</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.159 -0.153 0.312</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.055 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.051 0.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.8087 -0.1661 -0.5643 0.2105 0.9775 0.014 0.5493 -0.13 0.8255</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.962 -0.898 1.86</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.32 0.664</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.321 -0.299 0.62</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">0.684 0.2922 -0.6684 -0.1546 0.9535 0.2586 0.7129 -0.0735 0.6974</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.085 0.171</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.03 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.028 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.6726 0.4179 -0.6107 -0.3554 0.9063 0.2288 0.6491 0.0631 0.7581</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.29 -0.281 0.572</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.1 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.094 0.191</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">-0.5714 -0.4636 0.6772 -0.1794 0.8757 0.4482 0.8008 -0.1346 0.5836</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.06 -0.053 0.114</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.02 -0.018 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5558 -0.4089 0.7238 -0.1938 0.9104 0.3655 0.8084 -0.0629 0.5853</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 -0.149 0.302</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.053 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.05 0.101</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">-0.3137 0.4527 0.8346 0.4468 0.846 -0.2909 0.8378 -0.2816 0.4677</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.057 -0.056 0.113</vector3>
                     <vector3 dictRef="g:coupling.g">-0.02 -0.02 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.019 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.4816 -0.3339 0.8103 0.1039 0.8963 0.4311 0.8702 -0.2918 0.397</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.158 -0.154 0.312</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.055 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.051 0.104</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">-0.5218 -0.1841 0.833 0.254 0.8986 0.3577 0.8144 -0.3982 0.4221</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.101 -0.082 0.182</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.029 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.027 0.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.0503 0.3425 0.9382 0.5309 0.8048 -0.2653 0.8459 -0.4847 0.2223</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.059 0.156</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.021 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.02 0.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.4827 -0.5342 0.694 0.3324 0.6213 0.7095 0.8103 -0.5732 0.1223</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.046 0.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.017 0.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.015 0.035</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.4648 -0.5064 0.7264 0.2621 0.7049 0.6591 0.8458 -0.4967 0.1949</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.143 -0.137 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.049 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.048 -0.046 0.093</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">0.54 0.6194 0.5699 -0.4396 -0.3699 0.8185 0.7178 -0.6925 0.0726</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.048 -0.029 0.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.01 0.028</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.01 0.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.5935 0.6667 0.4509 -0.2894 -0.346 0.8925 0.751 -0.6602 -0.0124</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.115 -0.111 0.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.04 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.037 0.076</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">-0.4786 -0.4713 0.7408 0.5868 0.456 0.6692 -0.6532 0.755 0.0583</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.064 -0.052 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.018 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.017 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">-0.5494 -0.5095 0.6622 0.6034 0.3062 0.7363 -0.578 0.8041 0.1392</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.168 0.34</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.06 0.121</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.056 0.113</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">0.6548 0.5052 0.5622 -0.45 -0.337 0.827 -0.6072 0.7945 -0.0066</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.087 0.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.031 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.029 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.6724 0.4131 -0.6141 0.5681 0.2438 0.786 -0.4745 0.8774 0.0707</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.489 -0.463 0.952</vector3>
                     <vector3 dictRef="g:coupling.g">-0.174 -0.165 0.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.163 -0.155 0.318</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">0.5989 0.7408 0.3042 -0.1776 -0.2475 0.9525 0.7809 -0.6244 -0.0167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.155 0.349</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.055 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.052 0.117</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0761 0.1544 0.9851 0.9691 -0.2212 0.1096 0.2348 0.9629 -0.1328</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0097 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.478 -1.297 2.774</vector3>
                     <vector3 dictRef="g:coupling.g">-0.527 -0.463 0.99</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.493 -0.432 0.925</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9359 0.0142 0.3519 -0.3436 -0.1818 0.9213 -0.0771 0.9832 0.1653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0018 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.483 -0.983 2.465</vector3>
                     <vector3 dictRef="g:coupling.g">-0.529 -0.351 0.88</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.495 -0.328 0.822</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">-0.1554 0.2004 0.9673 0.9845 0.1125 0.1348 -0.0818 0.9732 -0.2148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0115 0.0236</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.484 -6.112 12.597</vector3>
                     <vector3 dictRef="g:coupling.g">-2.314 -2.181 4.495</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.163 -2.039 4.202</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1197 0.1886 0.9747 0.8795 -0.4353 0.1922 0.4606 0.8803 -0.1138</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0024 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.05 -1.272 3.322</vector3>
                     <vector3 dictRef="g:coupling.g">-0.731 -0.454 1.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.684 -0.424 1.108</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7314 0.1678 -0.661 0.3458 0.7442 0.5715 -0.5877 0.6466 -0.4863</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0031 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.564 -0.523 1.087</vector3>
                     <vector3 dictRef="g:coupling.g">-0.201 -0.187 0.388</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.188 -0.174 0.363</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">0.5286 0.2077 0.823 0.7284 0.3869 -0.5655 -0.4358 0.8984 0.0532</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4216 -0.4152 0.8368</vector3>
                     <vector3 dictRef="g:coupling.mhz">-56.572 -55.722 112.294</vector3>
                     <vector3 dictRef="g:coupling.g">-20.186 -19.883 40.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.87 -18.587 37.457</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">0.665 0.4279 -0.6121 0.5918 0.1979 0.7814 -0.4555 0.8819 0.1216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3816 -0.3762 0.7579</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.719 -14.51 29.229</vector3>
                     <vector3 dictRef="g:coupling.g">-5.252 -5.177 10.43</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.91 -4.84 9.75</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.754 0.3778 0.5374 -0.549 0.8117 0.1996 -0.3608 -0.4455 0.8194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0545 2.0E-4 0.0543</vector3>
                     <vector3 dictRef="g:coupling.mhz">-29.105 0.121 28.984</vector3>
                     <vector3 dictRef="g:coupling.g">-10.385 0.043 10.342</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.708 0.04 9.668</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0123 0.0021 0.9999 -0.2724 0.9622 0.0013 0.9621 0.2724 -0.0124</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0544 2.0E-4 0.0541</vector3>
                     <vector3 dictRef="g:coupling.mhz">-29.005 0.119 28.886</vector3>
                     <vector3 dictRef="g:coupling.g">-10.35 0.043 10.307</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.675 0.04 9.635</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">0.7216 -0.6853 0.0979 0.6071 0.6945 0.3862 -0.3327 -0.2192 0.9172</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0163 -0.0074 0.0237</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.188 -0.993 3.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.781 -0.354 1.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.73 -0.331 1.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.3597 0.8589 -0.3645 -0.2788 0.2739 0.9205 0.8904 0.4327 0.141</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 -0.0058 0.0199</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.889 -0.782 2.671</vector3>
                     <vector3 dictRef="g:coupling.g">-0.674 -0.279 0.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.63 -0.261 0.891</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">0.7723 -0.4346 0.4634 0.2422 0.8757 0.4177 -0.5873 -0.2103 0.7816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0057 0.0131</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.906 -3.063 6.969</vector3>
                     <vector3 dictRef="g:coupling.g">-1.394 -1.093 2.487</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.303 -1.022 2.324</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">0.8132 0.5789 0.0601 -0.5723 0.8141 -0.0988 -0.1061 0.0459 0.9933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0054 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.541 -2.888 6.429</vector3>
                     <vector3 dictRef="g:coupling.g">-1.263 -1.031 2.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.181 -0.963 2.145</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8637 -0.4407 -0.2445 0.5033 0.7788 0.3744 0.0255 -0.4464 0.8945</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0049 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.663 -2.632 6.295</vector3>
                     <vector3 dictRef="g:coupling.g">-1.307 -0.939 2.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.222 -0.878 2.1</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">-0.5092 -0.062 0.8584 -0.4914 0.8398 -0.2308 0.7066 0.5394 0.4581</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0054 0.0119</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.473 -2.877 6.35</vector3>
                     <vector3 dictRef="g:coupling.g">-1.239 -1.027 2.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.158 -0.96 2.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">0.5278 -0.5886 0.6123 -0.3084 0.5389 0.7839 0.7914 0.6026 -0.1029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0056 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.822 -3.012 6.833</vector3>
                     <vector3 dictRef="g:coupling.g">-1.364 -1.075 2.438</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.275 -1.005 2.279</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">-0.043 0.9699 -0.2397 -0.3183 0.2141 0.9235 0.947 0.116 0.2995</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.005 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.284 -2.648 5.932</vector3>
                     <vector3 dictRef="g:coupling.g">-1.172 -0.945 2.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.095 -0.883 1.979</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">PT43539.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-10T10:35:18.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6953</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-169.7928 -176.9354 -180.4726</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9591 1.7833 4.9362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9408 -1.2018 -4.7390 5.9591 1.7833 4.9362</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.5718 6.6410 -10.3989 12.7376 35.8127 -12.2963 23.4717 8.5052 -9.6025 4.4506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5942.9340 -5046.1197 -3323.7185 31.3052 60.2951 102.8883 56.0529 28.3875 19.4972 -1906.3847 -1616.2129 -1321.4957 65.6952 -54.7751 29.2776</array>
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               <property dictRef="cc:virtualorbs">
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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
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