<?xml version="1.0" encoding="UTF-8"?>
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-BERON05</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GRUFOR</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">coments</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jul-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">119</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">636</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">192</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">192</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H32BN2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H32BN2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/Def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
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               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/NFS_R1/Quicomp/gaussian/g16_C02/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=B10_OMe.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=B10_OMe.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="66">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="66">12 1 1 12 1 16 12 1 1 1 12 14 14 11 1 12 12 1 12 1 12 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="66">12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="66">0 1 1 0 1 0 0 1 1 1 0 2 2 3 1 0 0 1 0 1 0 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="66">-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 /NFS_R1/Quicomp/gaussian/g16_C02/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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 1 1 4 4 6 7 7 7 11 11 11 12 12 13 13 14 14 16 16 17 19 19 19 21 21 21 23 23 23 27 27 27 31 31 32 32 33 33 34 34 35 35 36 36 38 38 40 40 41 43 48 48 49 49 50 50 51 51 52 52 53 53 55 55 57 57 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 4 14 5 6 7 8 9 10 12 13 14 17 21 16 19 15 18 17 65 66 20 27 31 22 23 48 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 41 41 42 43 44 43 45 46 47 49 50 51 52 53 54 55 56 57 58 58 59 60 61 60 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.4809 1.3175 1.7192 1.1591 1.0961 1.3974 1.394 1.111 1.0995 1.1097 1.3125 1.3069 1.7857 1.3832 1.4983 1.3825 1.5024 1.5129 1.4298 1.3508 1.0922 1.0857 1.0945 1.5187 1.5233 1.0993 1.5272 1.5253 1.0879 1.1031 1.1003 1.0959 1.097 1.1007 1.4414 1.3801 1.4247 1.4266 1.4164 1.091 1.3743 1.0845 1.4214 1.4227 1.369 1.092 1.4139 1.0967 1.3726 1.0929 1.0928 1.0921 1.4381 1.3769 1.4221 1.4272 1.4162 1.0901 1.3739 1.0986 1.4214 1.4221 1.3688 1.0919 1.4135 1.0949 1.3731 1.093 1.0928 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 2 3 3 4 1 1 5 4 6 6 6 8 8 9 12 12 13 11 11 17 11 11 16 1 1 1 11 11 15 13 13 17 12 12 16 13 13 13 20 20 27 12 12 12 22 22 23 21 21 21 24 24 25 19 19 19 28 28 29 19 19 32 31 31 34 31 31 36 32 32 38 32 32 40 33 33 41 34 34 43 35 35 43 35 35 36 38 38 40 21 21 49 48 48 51 48 48 53 49 49 55 49 49 57 50 50 58 51 51 60 52 52 60 52 52 53 55 55 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 41 41 41 43 43 43 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">3 4 14 4 14 14 5 6 6 7 8 9 10 9 10 10 13 14 14 17 21 21 16 19 19 11 15 18 15 18 18 17 65 65 16 66 66 20 27 31 27 31 31 22 23 48 23 48 48 24 25 26 25 26 26 28 29 30 29 30 30 32 33 33 34 35 35 36 37 37 38 39 39 40 41 41 41 42 42 43 44 44 43 45 45 36 46 46 40 47 47 49 50 50 51 52 52 53 54 54 55 56 56 57 58 58 58 59 59 60 61 61 60 62 62 53 63 63 57 64 64</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">76.8022 86.6516 132.9691 88.9977 119.7101 133.095 120.6279 110.1579 116.6529 113.6633 111.845 108.294 111.3462 109.9365 106.8381 108.5328 106.4566 125.0318 127.3956 110.921 125.8269 123.2425 110.7128 127.5478 121.7358 116.0819 128.0669 130.6961 92.0809 93.3044 86.0168 106.0152 122.5977 131.3176 105.3446 122.5239 132.1215 103.4402 110.6678 109.2614 107.4999 109.31 115.9076 104.4961 107.6348 111.7814 108.6529 109.0668 114.6807 110.2646 109.0637 111.6946 108.1405 108.574 109.0277 109.2589 108.4388 112.3494 109.3374 109.2559 108.1533 119.5389 121.8093 118.6517 122.5698 119.2813 118.1483 121.919 119.717 118.362 120.9672 120.5977 118.3999 119.4561 119.5446 120.9992 120.1259 119.4339 120.4397 120.6927 119.7815 119.519 120.9257 118.6006 120.4736 120.4657 118.8587 120.6755 119.8075 119.9117 120.2803 119.6422 121.4655 118.8619 122.7308 119.2133 118.0556 121.8192 120.0321 118.147 121.1622 122.2494 116.5884 119.4374 119.5454 121.0172 120.1884 119.3414 120.4689 120.6233 118.1535 121.2231 120.9518 118.5596 120.4886 120.3595 118.9196 120.721 119.7547 120.0109 120.2331</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="176">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="176">2 2 3 3 14 14 2 2 2 3 3 3 4 4 4 1 5 4 4 4 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 21 21 11 11 11 17 17 17 11 11 19 19 11 11 11 16 16 16 13 13 65 65 13 13 13 20 20 20 31 31 31 13 13 20 20 27 27 12 12 12 22 22 22 48 48 48 12 12 22 22 23 23 19 19 33 33 19 19 32 32 31 31 35 35 31 31 34 34 31 31 37 37 32 32 39 39 32 32 41 41 32 32 40 40 33 33 42 42 34 34 44 44 35 35 45 45 21 21 50 50 21 21 49 49 48 48 52 52 48 48 51 51 48 48 54 54 49 49 56 56 49 49 58 58 49 49 57 57 50 50 59 59 51 51 61 61 52 52 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="176">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="176">4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 6 6 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 21 21 21 21 21 21 16 16 16 16 19 19 19 19 19 19 17 17 17 17 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 48 48 48 48 48 48 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 58 58 58 58 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="176">5 6 5 6 5 6 11 15 18 11 15 18 11 15 18 7 7 8 9 10 17 21 17 21 16 19 16 19 1 15 18 1 15 18 16 66 16 66 22 23 48 22 23 48 17 65 17 65 20 27 31 20 27 31 12 66 12 66 28 29 30 28 29 30 28 29 30 32 33 32 33 32 33 24 25 26 24 25 26 24 25 26 49 50 49 50 49 50 34 35 34 35 36 37 36 37 38 39 38 39 40 41 40 41 41 42 41 42 43 44 43 44 43 45 43 45 36 46 36 46 35 46 35 46 40 47 40 47 38 47 38 47 51 52 51 52 53 54 53 54 55 56 55 56 57 58 57 58 58 59 58 59 60 61 60 61 60 62 60 62 53 63 53 63 52 63 52 63 57 64 57 64 55 64 55 64</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="176">-143.5871 75.8189 -66.7498 152.6562 64.7372 -75.8568 -80.5282 35.2388 159.0988 179.5508 -64.6823 59.1777 59.1326 174.8996 -61.2404 169.4996 27.1757 60.9721 -177.7328 -58.4824 7.3944 -171.5066 -161.2553 19.8438 -7.3342 171.9763 160.9625 -19.7271 73.7836 -61.0239 -147.1519 -92.4729 132.7196 46.5916 -4.6109 176.4091 174.3237 -4.6564 -34.9494 80.4438 -152.7676 146.2781 -98.3287 28.4599 4.5311 -178.185 -174.8261 2.4578 -21.8422 93.0293 -138.1797 157.3994 -87.7291 41.0619 0.0538 178.8943 -176.8992 1.9412 -179.4772 -60.384 59.0994 -67.1799 51.9133 171.3967 55.4096 174.5028 -66.0138 65.3179 -114.6174 -47.2222 132.8424 -168.8519 11.2128 -177.0366 -58.4336 62.1451 -64.4222 54.1808 174.7595 57.8924 176.4954 -62.9259 65.7671 -116.264 -49.2772 128.6917 -171.3673 6.6016 1.0935 -178.6398 -178.9691 1.2975 179.0262 -0.4556 -0.9097 179.6086 -179.2634 2.9287 0.4728 -177.3351 179.2784 -0.8319 -0.4668 179.423 0.0249 -179.7279 179.5134 -0.2394 -0.0931 -179.1429 177.7619 -1.2879 0.087 -179.9821 -179.8011 0.1298 -0.0529 -179.9182 179.8351 -0.0301 0.4696 -179.6677 -179.7801 0.0826 -0.3023 179.9719 178.75 -0.9758 0.3017 -179.9736 -179.628 0.0968 -3.4469 176.7512 178.5313 -1.2706 -177.3751 2.149 0.6093 -179.8667 178.9121 -1.03 -1.2839 178.774 -178.9371 1.0351 1.2518 -178.776 0.3192 179.9072 -179.2135 0.3745 0.3822 -179.7429 -179.6725 0.2023 -0.34 179.6306 179.6882 -0.3412 -0.1172 179.8745 179.8545 -0.1537 -0.5668 179.4416 179.8499 -0.1417 0.575 -179.8321 -179.296 0.2969 -0.5866 179.8214 179.4435 -0.1486</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="176">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">670</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">636</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1074</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">670</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3482.7204613188</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</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 28 out of a maximum of 377</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="192">0.00179 0.00320 0.00403 0.00551 0.00590 0.00709 0.00775 0.00979 0.01153 0.01213 0.01362 0.01382 0.01451 0.01675 0.01723 0.01743 0.01771 0.01785 0.01863 0.01892 0.01939 0.01995 0.02008 0.02026 0.02037 0.02050 0.02056 0.02077 0.02085 0.02119 0.02147 0.02155 0.02161 0.02162 0.02168 0.02179 0.02187 0.02212 0.02230 0.02284 0.02288 0.02302 0.02305 0.02427 0.02477 0.02524 0.03130 0.03734 0.04153 0.04303 0.04491 0.04924 0.05397 0.05506 0.05569 0.05797 0.05830 0.06003 0.06327 0.06593 0.06962 0.07267 0.08365 0.08788 0.10202 0.10567 0.10712 0.12503 0.13459 0.13678 0.14553 0.14808 0.15464 0.15551 0.15860 0.15963 0.15989 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16014 0.16017 0.16019 0.16040 0.16049 0.16066 0.16104 0.16172 0.16347 0.18129 0.18431 0.18661 0.19347 0.20112 0.20789 0.21900 0.22005 0.22074 0.22097 0.22421 0.22562 0.22599 0.22754 0.23443 0.23629 0.23954 0.24539 0.24563 0.24722 0.24890 0.24944 0.25213 0.25789 0.26786 0.29329 0.29832 0.29905 0.30680 0.31392 0.32061 0.32327 0.32506 0.32792 0.33072 0.33415 0.33592 0.33723 0.33737 0.33785 0.33891 0.33920 0.34085 0.34141 0.34218 0.34274 0.34353 0.34421 0.34469 0.34474 0.34487 0.34491 0.34559 0.34572 0.34588 0.34593 0.34686 0.34743 0.35156 0.35279 0.35349 0.35447 0.35824 0.37244 0.37803 0.38692 0.39701 0.40218 0.40806 0.40948 0.41676 0.42169 0.42414 0.42581 0.42870 0.42881 0.43410 0.44204 0.46382 0.46573 0.47855 0.48095 0.48455 0.48475 0.49209 0.49438 0.49729 0.49844 0.50085 0.50796 0.52049 0.59574 0.66436 0.81644</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.74045808e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="367">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000028 0.000004 0.001779 0.000351</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">-1.787248e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 1 1 4 4 6 7 7 7 11 11 11 12 12 13 13 14 14 16 16 17 19 19 19 21 21 21 23 23 23 27 27 27 31 31 32 32 33 33 34 34 35 35 36 36 38 38 40 40 41 43 48 48 49 49 50 50 51 51 52 52 53 53 55 55 57 57 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 4 14 5 6 7 8 9 10 12 13 14 17 21 16 19 15 18 17 65 66 20 27 31 22 23 48 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 41 41 42 43 44 43 45 46 47 49 50 51 52 53 54 55 56 57 58 58 59 60 61 60 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.107 1.1019 1.4788 1.6582 1.1028 1.3723 1.3987 1.1046 1.0987 1.1074 1.3539 1.3519 1.6199 1.3797 1.4735 1.3804 1.4713 1.2326 1.2312 1.3537 1.0854 1.0853 1.0971 1.5223 1.521 1.0984 1.5259 1.5239 1.0988 1.0973 1.1002 1.0988 1.0961 1.1005 1.4379 1.3765 1.4249 1.427 1.4161 1.0909 1.3746 1.0907 1.4213 1.4226 1.369 1.0919 1.4138 1.092 1.3726 1.0929 1.0928 1.0921 1.438 1.3773 1.4224 1.4276 1.4159 1.0901 1.3742 1.0884 1.4212 1.422 1.3687 1.0919 1.4133 1.0915 1.3728 1.0929 1.0928 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 2 3 3 4 1 1 5 4 6 6 6 8 8 9 12 12 13 11 11 17 11 11 16 1 1 1 11 11 15 13 13 17 12 12 16 13 13 13 20 20 27 12 12 12 22 22 23 21 21 21 24 24 25 19 19 19 28 28 29 19 19 32 31 31 34 31 31 36 32 32 38 32 32 40 33 33 41 34 34 43 35 35 43 35 35 36 38 38 40 21 21 49 48 48 51 48 48 53 49 49 55 49 49 57 50 50 58 51 51 60 52 52 60 52 52 53 55 55 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 41 41 41 43 43 43 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">3 4 14 4 14 14 5 6 6 7 8 9 10 9 10 10 13 14 14 17 21 21 16 19 19 11 15 18 15 18 18 17 65 65 16 66 66 20 27 31 27 31 31 22 23 48 23 48 48 24 25 26 25 26 26 28 29 30 29 30 30 32 33 33 34 35 35 36 37 37 38 39 39 40 41 41 41 42 42 43 44 44 43 45 45 36 46 46 40 47 47 49 50 50 51 52 52 53 54 54 55 56 56 57 58 58 58 59 59 60 61 61 60 62 62 53 63 63 57 64 64</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">105.6122 108.9147 111.6075 107.9423 105.7933 116.328 120.7757 115.5561 114.3305 115.4264 111.4179 107.7134 111.6103 109.3566 107.9941 108.7009 104.9849 126.8198 128.1429 110.8348 124.6339 124.0705 110.7993 125.9154 123.2848 113.5671 109.4664 109.6023 106.7832 108.5218 108.7713 106.7378 122.1455 131.1055 106.6411 122.1313 131.2246 104.696 109.6935 109.2354 107.5382 108.941 116.1132 105.4952 108.9804 110.4542 108.0152 108.3913 115.0442 110.6779 108.9073 111.4617 108.3598 108.9722 108.3822 110.6148 108.2763 112.1416 109.1982 108.746 107.7865 119.4615 121.2691 119.2479 122.947 118.9037 118.1485 121.6643 120.008 118.3274 120.9103 120.6522 118.4326 119.4734 119.5889 120.9365 120.069 119.4556 120.4742 120.7435 119.3949 119.8603 120.911 118.5989 120.4898 120.5082 118.835 120.656 119.8036 119.9195 120.275 120.1544 120.8935 118.9502 122.8324 119.0804 118.0872 121.8281 120.1279 118.0431 121.0101 121.1945 117.7847 119.4926 119.6091 120.898 120.1274 119.3632 120.5089 120.7612 119.1129 120.1259 120.9078 118.5761 120.5159 120.4022 118.8953 120.7024 119.7358 120.0012 120.2628</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="175">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="175">2 2 3 3 14 14 2 2 2 3 3 3 4 4 4 1 5 4 4 4 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 21 21 11 11 11 17 17 17 11 11 19 19 11 11 11 16 16 16 13 13 65 65 13 13 13 20 20 20 31 31 31 13 13 20 20 27 27 12 12 12 22 22 22 48 48 48 12 12 22 22 23 23 19 19 33 33 19 19 32 32 31 31 35 35 31 31 34 34 31 31 37 37 32 32 39 39 32 32 41 41 32 32 40 40 33 33 42 42 34 34 44 44 35 35 45 45 21 21 50 50 21 21 49 49 48 48 52 52 48 48 51 51 48 48 54 54 49 49 56 56 49 49 58 58 49 49 57 57 50 50 59 59 51 51 61 61 52 52 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="175">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="175">4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 6 6 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 21 21 21 21 21 21 16 16 16 16 19 19 19 19 19 19 17 17 17 17 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 48 48 48 48 48 48 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 58 58 58 58 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="175">5 6 5 6 5 6 11 15 18 11 15 18 11 15 18 7 7 8 9 10 17 21 17 21 16 19 16 19 1 15 18 1 15 18 16 66 16 66 22 23 48 22 23 48 17 65 17 65 20 27 31 20 27 31 12 66 12 66 28 29 30 28 29 30 28 29 30 32 33 32 33 32 33 24 25 26 24 25 26 24 25 26 49 50 49 50 49 50 34 35 34 35 36 37 36 37 38 39 38 39 40 41 40 41 41 42 41 42 43 44 43 44 43 45 43 45 36 46 36 46 35 46 35 46 40 47 40 47 38 47 38 47 51 52 51 52 53 54 53 54 55 56 55 56 57 58 57 58 58 59 58 59 60 61 60 61 60 62 60 62 53 63 53 63 52 63 52 63 57 64 57 64 55 64 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="175">-157.9531 57.3301 -43.7492 171.534 74.8986 -69.8183 -63.1135 56.1158 175.3366 -177.4975 -58.2682 60.9526 62.6902 -178.0805 -58.8597 -169.8589 43.1419 62.0291 -178.0344 -58.7886 0.2635 -172.1998 177.7925 5.3291 -0.4384 179.3049 -177.9231 1.8201 73.6951 -47.0562 -164.154 -109.3404 129.9082 12.8104 0.0068 179.4431 172.5209 -8.0427 -34.2453 81.5235 -151.1712 154.2649 -89.9664 37.339 0.4531 179.3608 -179.2981 -0.3904 -14.1374 100.9981 -130.6841 165.5755 -79.289 49.0288 -0.2709 -179.6363 -179.0434 1.5912 -177.2396 -57.6206 61.1756 -63.9298 55.6892 174.4854 58.3482 177.9672 -63.2366 66.5255 -111.773 -47.2915 134.41 -168.827 12.8745 -177.4692 -58.4469 61.0801 -63.331 55.6912 175.2182 57.8775 176.8998 -63.5733 65.3857 -115.1232 -49.7328 129.7584 -170.7363 8.7548 3.4844 -176.8558 -178.1824 1.4774 177.5829 -2.21 -0.7192 179.4879 -179.3925 1.4182 0.9453 -178.244 179.294 -1.0891 -1.0297 178.5871 -0.4695 179.9093 179.3267 -0.2945 -0.1512 -179.7346 179.0558 -0.5277 0.3359 -179.865 -179.2757 0.5235 -0.0814 -179.7487 179.5297 -0.1376 0.8703 -179.4685 -179.5124 0.1488 -0.5756 179.9296 179.0059 -0.4889 0.4754 179.9683 -179.32 0.1729 -0.9909 178.923 179.5081 -0.578 -179.2569 0.3986 0.2402 179.8957 179.0976 -2.1164 -0.8171 177.969 -179.2567 0.5532 0.6612 -179.5288 0.1354 179.8895 -179.527 0.2272 0.3766 -179.6003 -178.4497 1.5734 -0.0719 179.7751 -179.8794 -0.0324 -0.1846 179.9542 179.6227 -0.2386 -0.163 179.6957 -179.9144 -0.0556 0.2384 -179.9066 -179.785 0.0701 -0.386 179.7593 179.7699</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="175">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0679604136</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">C30H32BN2O(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.93918"
                                 y3="1.993358"
                                 z3="2.56472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="2.415811"
                                 y3="1.918509"
                                 z3="2.648353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="1.213067"
                                 y3="2.670515"
                                 z3="3.661136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.164478"
                                 y3="3.434401"
                                 z3="1.654574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="0.473803"
                                 y3="4.278294"
                                 z3="1.764947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.572327"
                                 y3="3.124079"
                                 z3="0.354586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.553946"
                                 y3="4.214999"
                                 z3="-0.512983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.238998"
                                 y3="5.022395"
                                 z3="-0.176492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.848776"
                                 y3="3.865695"
                                 z3="-1.513003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.539977"
                                 y3="4.660865"
                                 z3="-0.579856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.193526"
                                 y3="0.338459"
                                 z3="1.038109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.592205"
                                 y3="-0.574348"
                                 z3="0.516503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.058078"
                                 y3="0.656383"
                                 z3="0.11102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a14"
                                 x3="0.105234"
                                 y3="1.188554"
                                 z3="2.579848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.071522"
                                 y3="-0.10518"
                                 z3="3.363355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.730003"
                                 y3="0.055765"
                                 z3="-1.090178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.332968"
                                 y3="-0.736858"
                                 z3="-0.832441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.287263"
                                 y3="1.294537"
                                 z3="2.886712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.271834"
                                 y3="1.530498"
                                 z3="0.251963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.484085"
                                 y3="1.49995"
                                 z3="1.325215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.623116"
                                 y3="-1.370837"
                                 z3="1.256528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.018848"
                                 y3="-0.675666"
                                 z3="2.010568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.901041"
                                 y3="-2.509723"
                                 z3="1.973364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.605351"
                                 y3="-3.086825"
                                 z3="2.568699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.143872"
                                 y3="-2.084621"
                                 z3="2.65362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.404741"
                                 y3="-3.187642"
                                 z3="1.262906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.941387"
                                 y3="2.968591"
                                 z3="-0.107464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.838664"
                                 y3="3.58639"
                                 z3="0.012075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.160566"
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                           <scalar units="unit:dalton">415.1447999999997</scalar>
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                                 inline="InChI=1/C30H30BN2O.2H/c1-22(26-16-8-12-24-10-4-6-14-28(24)26)32-19-20-33(30(32)31-18-21-34-3)23(2)27-17-9-13-25-11-5-7-15-29(25)27;;/h4-23,31H,1-3H3;;">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:betaocc" size="119">-19.28220 -14.51051 -14.50838 -10.35662 -10.35339 -10.34947 -10.34616 -10.33776 -10.33749 -10.33710 -10.32383 -10.31952 -10.31814 -10.31775 -10.31513 -10.31349 -10.31272 -10.31252 -10.31191 -10.31012 -10.30931 -10.30895 -10.30862 -10.30833 -10.30743 -10.30618 -10.30406 -10.30318 -10.30307 -10.29892 -10.29522 -10.29285 -10.28177 -6.79058 -1.15799 -1.13942 -1.03448 -0.98095 -0.97406 -0.93200 -0.92318 -0.90952 -0.88418 -0.87040 -0.85420 -0.84531 -0.84142 -0.83537 -0.81406 -0.81313 -0.80612 -0.77076 -0.76192 -0.74239 -0.72869 -0.71857 -0.70929 -0.70820 -0.70331 -0.69205 -0.67657 -0.66048 -0.65899 -0.62894 -0.61188 -0.60670 -0.59920 -0.59451 -0.59244 -0.58770 -0.58020 -0.57412 -0.56393 -0.55638 -0.55154 -0.54485 -0.54298 -0.54022 -0.53751 -0.52225 -0.52161 -0.51756 -0.51411 -0.51258 -0.51083 -0.50639 -0.50045 -0.49353 -0.48982 -0.48529 -0.48213 -0.47226 -0.46890 -0.46430 -0.46153 -0.45494 -0.45460 -0.44803 -0.44510 -0.43356 -0.42685 -0.42527 -0.42277 -0.41944 -0.41830 -0.41565 -0.40979 -0.39915 -0.38490 -0.38136 -0.36910 -0.35896 -0.33160 -0.32799 -0.32258 -0.30218 -0.29664 -0.29062 -0.25934</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9895 -0.5505 -5.5299</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6446</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.4001 -178.7495 -212.1302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8693 0.9696 -9.4087</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6932 15.3437 -18.0369 0.8693 0.9696 -9.4087</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.3116 24.4571 -77.6386 8.0823 -35.7504 -97.5665 -7.1978 -7.2722 -14.3707 15.0911</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14275.0564 -4859.1627 -2562.6709 247.1160 -28.9630 41.4429 -96.8490 80.2405 -97.4406 -3054.5398 -2707.7742 -1249.1135 -6.6770 -75.5348 1.1199</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">C30H32BN2O(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.95455"
                                 y3="1.822659"
                                 z3="2.765543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="1.93848"
                                 y3="1.319327"
                                 z3="2.701533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.81524"
                                 y3="2.067062"
                                 z3="3.830882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.015943"
                                 y3="3.093004"
                                 z3="2.010951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="0.307691"
                                 y3="3.910878"
                                 z3="2.224383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.367605"
                                 y3="2.980095"
                                 z3="0.689266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.640663"
                                 y3="4.186002"
                                 z3="0.035358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.50099"
                                 y3="4.70678"
                                 z3="0.492229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.87109"
                                 y3="3.952918"
                                 z3="-1.013269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.77135"
                                 y3="4.871411"
                                 z3="0.063983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.223334"
                                 y3="0.258921"
                                 z3="0.844849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.636475"
                                 y3="-0.656533"
                                 z3="0.339293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.040125"
                                 y3="0.57708"
                                 z3="-0.184331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a14"
                                 x3="-0.284671"
                                 y3="0.793173"
                                 z3="2.372888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.238516"
                                 y3="-0.20125"
                                 z3="3.099736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.690441"
                                 y3="-0.122299"
                                 z3="-1.321935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.364522"
                                 y3="-0.903225"
                                 z3="-0.990629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.363567"
                                 y3="1.360588"
                                 z3="2.54582">
                              <property dictRef="g:atomicType">
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                                 y3="-1.418844"
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.904402"
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                                 x3="0.085721"
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                                 z3="2.415763">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.735991"
                                 y3="2.85525"
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                                 id="a28"
                                 x3="-2.546739"
                                 y3="3.593221"
                                 z3="-0.673651">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.862066"
                                 y3="3.223631"
                                 z3="-0.19812">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.448664"
                                 y3="2.750227"
                                 z3="-1.804779">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.397565"
                                 y3="0.878417"
                                 z3="-0.735881">
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.004851"
                                 y3="-0.240273"
                                 z3="-0.067087">
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.927539"
                                 y3="1.317998"
                                 z3="-1.927738">
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.544912"
                                 y3="-0.73628"
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                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.123237"
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                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.047894"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.481745"
                                 y3="2.170918"
                                 z3="-2.4415">
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                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.149406"
                                 y3="-1.81712"
                                 z3="1.783536">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.711539"
                                 y3="-0.257351"
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                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-5.723386"
                                 y3="-2.000328"
                                 z3="-0.033276">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-5.626774"
                                 y3="-0.395056"
                                 z3="-1.913784">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.439791"
                                 y3="1.066522"
                                 z3="-3.466638">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-5.246322"
                                 y3="-2.462501"
                                 z3="1.167909">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.77945"
                                 y3="-2.173954"
                                 z3="2.747015">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.577723"
                                 y3="-2.483865"
                                 z3="-0.513687">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.486287"
                                 y3="-0.894755"
                                 z3="-2.367389">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.715742"
                                 y3="-3.320857"
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                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="2.826796"
                                 y3="-1.78048"
                                 z3="0.290226">
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                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="3.691974"
                                 y3="-0.746789"
                                 z3="-0.21061">
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                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="3.12063"
                                 y3="-3.094455"
                                 z3="0.000099">
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                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="3.461154"
                                 y3="0.635958"
                                 z3="0.030226">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="4.835801"
                                 y3="-1.112847"
                                 z3="-0.982517">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="4.251794"
                                 y3="-3.453726"
                                 z3="-0.771972">
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.478798"
                                 y3="-3.893488"
                                 z3="0.371389">
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                           </atom>
                           <atom elementType="C"
                                 id="a55"
                                 x3="4.322991"
                                 y3="1.591987"
                                 z3="-0.45122">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.587256"
                                 y3="0.973473"
                                 z3="0.584248">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a57"
                                 x3="5.705549"
                                 y3="-0.099301"
                                 z3="-1.468415">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="5.091949"
                                 y3="-2.48547"
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                           </atom>
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                                 id="a59"
                                 x3="4.447582"
                                 y3="-4.508289"
                                 z3="-0.976227">
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                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="5.459803"
                                 y3="1.22572"
                                 z3="-1.206855">
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                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="4.119569"
                                 y3="2.643859"
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                                 id="a62"
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                                 y3="-0.396602"
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                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="5.9704"
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                           </atom>
                           <atom elementType="H"
                                 id="a64"
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                                 y3="1.995705"
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                           </atom>
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                                 id="a65"
                                 x3="-1.232856"
                                 y3="-0.014267"
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                           <atom elementType="H"
                                 id="a66"
                                 x3="0.949782"
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                                 z3="-1.57948">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
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                           <bond atomRefs2="a13 a16" order="S"/>
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                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a65" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
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                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a38 a43" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a41 a46" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a51 a55" order="S"/>
                           <bond atomRefs2="a51 a56" order="S"/>
                           <bond atomRefs2="a52 a57" order="S"/>
                           <bond atomRefs2="a52 a58" order="S"/>
                           <bond atomRefs2="a53 a59" order="S"/>
                           <bond atomRefs2="a53 a58" order="S"/>
                           <bond atomRefs2="a55 a61" order="S"/>
                           <bond atomRefs2="a55 a60" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a62" order="S"/>
                           <bond atomRefs2="a58 a63" order="S"/>
                           <bond atomRefs2="a60 a64" order="S"/>
                        </bondArray>
                        <formula concise="C30H32BN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.1447999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C30H32BN2O/c1-22(26-16-8-12-24-10-4-6-14-28(24)26)32-19-20-33(30(32)31-18-21-34-3)23(2)27-17-9-13-25-11-5-7-15-29(25)27/h4-17,19-23H,18,31H2,1-3H3">
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2080493 0.0801147 0.0702125</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= 661 661 661 661 661 MxSgAt= 66 MxSgA2= 66.</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= 660 660 660 660 660 MxSgAt= 66 MxSgA2= 66.</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">0.7549</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="66">C H H C H O C H H H C N N B H C C H C H C H C H H H C H H H C C C C C C H C H C C H C H H H H C C C C C C H C H C C H C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="66">13 1 1 13 1 17 13 1 1 1 13 14 14 11 1 13 13 1 13 1 13 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-0.01915 0.00673 0.00371 0.42406 -0.00073 0.06911 -0.00425 0.00215 -0.00031 0.00165 -0.00483 0.00014 0.00002 0.03162 -0.00248 -0.00012 -0.00011 -0.00085 -0.00041 0.00004 0.00021 -0.00001 -0.00036 0.00000 0.00000 -0.00001 0.00592 -0.00011 -0.00039 -0.00003 0.00035 0.00003 0.00007 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00003 0.00008 -0.00001 -0.00001 -0.00000 0.00011 0.00000 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-21.52698 30.08203 16.57861 476.72099 -3.26665 -41.89698 -4.77397 9.60164 -1.37576 7.37283 -5.42673 0.04425 0.00554 45.35948 -11.10430 -0.13576 -0.12534 -3.81656 -0.45593 0.19850 0.23945 -0.02971 -0.39978 0.00462 0.01829 -0.03980 6.65683 -0.48440 -1.74249 -0.11732 0.39461 0.03434 0.07797 -0.01382 0.02307 -0.00113 -0.00257 -0.00315 0.00128 0.00244 0.00751 0.00110 0.00004 -0.00004 0.00220 0.00080 -0.00028 -0.01851 0.01025 0.03215 0.09097 -0.00941 -0.01551 -0.00678 0.12870 0.00360 0.03457 0.01804 0.00426 -0.03139 -0.05447 -0.00649 -0.00613 0.01097 -0.02589 -0.00732</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-7.68136 10.73402 5.91566 170.10590 -1.16562 -14.94988 -1.70347 3.42610 -0.49090 2.63081 -1.93639 0.01579 0.00198 16.18539 -3.96229 -0.04844 -0.04472 -1.36184 -0.16269 0.07083 0.08544 -0.01060 -0.14265 0.00165 0.00653 -0.01420 2.37532 -0.17284 -0.62176 -0.04186 0.14081 0.01225 0.02782 -0.00493 0.00823 -0.00040 -0.00092 -0.00112 0.00046 0.00087 0.00268 0.00039 0.00002 -0.00001 0.00079 0.00029 -0.00010 -0.00660 0.00366 0.01147 0.03246 -0.00336 -0.00553 -0.00242 0.04592 0.00129 0.01233 0.00644 0.00152 -0.01120 -0.01944 -0.00231 -0.00219 0.00392 -0.00924 -0.00261</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-7.18063 10.03428 5.53003 159.01701 -1.08964 -13.97533 -1.59242 3.20276 -0.45890 2.45931 -1.81016 0.01476 0.00185 15.13029 -3.70400 -0.04529 -0.04181 -1.27307 -0.15208 0.06621 0.07987 -0.00991 -0.13335 0.00154 0.00610 -0.01328 2.22048 -0.16158 -0.58123 -0.03913 0.13163 0.01145 0.02601 -0.00461 0.00770 -0.00038 -0.00086 -0.00105 0.00043 0.00081 0.00251 0.00037 0.00001 -0.00001 0.00073 0.00027 -0.00009 -0.00617 0.00342 0.01072 0.03034 -0.00314 -0.00517 -0.00226 0.04293 0.00120 0.01153 0.00602 0.00142 -0.01047 -0.01817 -0.00216 -0.00205 0.00366 -0.00864 -0.00244</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="66">0.013449 -0.004320 -0.011175 0.583958 0.023511 0.386742 -0.010860 -0.006139 -0.004583 -0.005037 -0.000210 -0.001638 0.000036 -0.000793 -0.001695 -0.000523 -0.000963 0.002325 0.001875 0.002341 -0.001286 -0.001840 -0.000599 -0.000492 -0.000517 -0.000418 0.005198 0.003117 0.012079 0.001330 0.000837 0.000396 0.000479 0.000250 0.000227 0.000288 0.000611 0.000098 0.000297 0.000129 0.000220 0.000213 0.000092 0.000030 0.000098 0.000144 0.000053 -0.000678 -0.000455 -0.000347 -0.000447 -0.000110 -0.000196 -0.000325 0.000856 -0.002785 0.000144 -0.000116 -0.000141 0.000488 0.003001 0.000121 -0.000049 0.000545 -0.000254 -0.000728</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="66">0.017277 0.010563 -0.004835 -0.335926 0.028322 -0.222947 -0.001621 0.001660 -0.004502 -0.001189 0.005124 0.003317 0.001646 0.009075 0.002897 0.000868 0.001482 -0.000211 -0.000228 -0.000458 0.002431 0.003576 0.001195 0.000931 0.001134 0.000879 -0.005806 -0.001804 -0.008933 -0.002740 -0.000283 0.000013 -0.000283 0.000227 -0.000018 -0.000204 -0.000620 0.000193 0.000432 0.000038 -0.000101 -0.000197 0.000098 0.000233 0.000016 -0.000066 0.000089 0.001392 0.001072 0.000672 0.001597 0.000410 0.000443 0.000638 -0.000498 0.005509 -0.000036 0.000266 0.000296 -0.000316 -0.002623 -0.000038 0.000166 -0.000506 0.000102 0.000902</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="66">-0.030725 -0.006243 0.016010 -0.248033 -0.051834 -0.163795 0.012481 0.004480 0.009084 0.006227 -0.004913 -0.001679 -0.001683 -0.008282 -0.001202 -0.000345 -0.000519 -0.002115 -0.001647 -0.001883 -0.001145 -0.001736 -0.000596 -0.000439 -0.000617 -0.000462 0.000608 -0.001313 -0.003146 0.001410 -0.000553 -0.000408 -0.000197 -0.000477 -0.000209 -0.000085 0.000009 -0.000292 -0.000729 -0.000166 -0.000120 -0.000016 -0.000190 -0.000263 -0.000114 -0.000078 -0.000143 -0.000714 -0.000617 -0.000326 -0.001150 -0.000300 -0.000247 -0.000313 -0.000359 -0.002723 -0.000109 -0.000150 -0.000155 -0.000173 -0.000378 -0.000083 -0.000117 -0.000039 0.000152 -0.000174</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="66">0.043577 -0.012056 0.001518 0.386017 -0.044122 0.285669 -0.000462 0.004252 0.000947 -0.003093 0.003163 0.001402 0.003114 0.011422 0.001825 0.001247 0.000630 0.003986 0.002134 0.002344 -0.000017 -0.000687 0.000371 0.000010 0.000533 0.000208 0.003723 -0.000562 0.002394 0.000592 0.001013 0.000673 0.000463 0.000714 0.000367 0.000245 0.000298 0.000440 0.001093 0.000274 0.000256 0.000139 0.000288 0.000391 0.000191 0.000171 0.000214 -0.000546 -0.001096 -0.000287 -0.002704 -0.000657 -0.000262 -0.000114 -0.001993 -0.004842 -0.000638 -0.000374 -0.000172 -0.000828 -0.002269 -0.000382 -0.000276 -0.000448 0.000756 0.000155</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="66">-0.003836 0.005481 -0.004649 0.516182 0.009129 0.376264 -0.001057 -0.004938 -0.001933 0.004538 0.000891 0.000275 0.001268 -0.000852 -0.000761 0.000923 0.000364 -0.002220 0.001353 0.000170 0.000117 0.000191 0.000117 0.000010 -0.000000 0.000010 0.009159 0.001717 0.010776 0.003038 0.000748 0.000226 0.000672 0.000050 0.000186 0.000356 0.000928 0.000009 -0.000064 0.000088 0.000219 0.000316 0.000033 -0.000053 0.000075 0.000159 0.000014 -0.000171 -0.000392 0.000024 -0.001459 -0.000389 -0.000129 -0.000009 -0.001957 -0.001485 -0.000409 -0.000100 -0.000052 -0.001009 -0.004093 -0.000342 -0.000145 -0.000858 0.000775 0.000101</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="66">0.005619 -0.011448 -0.012857 0.167766 0.020941 0.118969 -0.011011 -0.009969 -0.003591 -0.007937 0.000216 0.001088 0.001867 -0.004618 -0.002426 0.001471 0.001373 -0.001917 0.000863 0.000053 0.000468 -0.000243 -0.000315 -0.000213 -0.000540 0.000027 0.003405 0.000124 0.001757 0.000436 0.000450 0.000163 0.000282 0.000053 0.000136 0.000149 0.000198 0.000001 -0.000065 0.000068 0.000118 0.000098 0.000035 -0.000067 0.000061 0.000089 0.000015 0.000491 0.000842 0.000237 0.002025 0.000511 0.000231 0.000130 0.001688 0.003613 0.000417 0.000280 0.000150 0.000601 0.001535 0.000282 0.000216 0.000323 0.001016 0.000969</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">0.4536 -0.4499 0.7693 -0.5635 0.524 0.6387 0.6905 0.7232 0.0158</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0363 -0.0227 0.059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.867 -3.05 7.918</vector3>
                     <vector3 dictRef="g:coupling.g">-1.737 -1.088 2.825</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.624 -1.017 2.641</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2975 0.5498 0.7805 0.8481 0.2232 -0.4805 -0.4384 0.8049 -0.3998</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0106 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.518 -5.655 12.173</vector3>
                     <vector3 dictRef="g:coupling.g">-2.326 -2.018 4.344</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.174 -1.886 4.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8819 0.3568 0.3081 -0.4498 0.8326 0.3232 -0.1412 -0.4236 0.8948</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0106 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.501 -5.68 12.181</vector3>
                     <vector3 dictRef="g:coupling.g">-2.32 -2.027 4.347</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.169 -1.895 4.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5066 0.4129 0.7569 -0.0643 0.8574 -0.5106 0.8598 0.3073 0.4078</matrix>
                     <vector3 dictRef="g:coupling.au">-0.502 -0.4648 0.9667</vector3>
                     <vector3 dictRef="g:coupling.mhz">-67.359 -62.368 129.727</vector3>
                     <vector3 dictRef="g:coupling.g">-24.036 -22.254 46.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-22.469 -20.804 43.272</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">-0.2698 -0.3391 0.9013 0.6891 0.5857 0.4266 -0.6725 0.7362 0.0757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0624 -0.0083 0.0708</vector3>
                     <vector3 dictRef="g:coupling.mhz">-33.317 -4.448 37.766</vector3>
                     <vector3 dictRef="g:coupling.g">-11.888 -1.587 13.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.113 -1.484 12.597</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">-0.5301 0.4658 0.7085 -0.0321 0.824 -0.5657 0.8473 0.3226 0.4219</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3671 -0.3157 0.6829</vector3>
                     <vector3 dictRef="g:coupling.mhz">26.564 22.847 -49.412</vector3>
                     <vector3 dictRef="g:coupling.g">9.479 8.152 -17.631</vector3>
                     <vector3 dictRef="g:coupling.ten">8.861 7.621 -16.482</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9669 0.2119 0.1422 -0.2541 0.8518 0.4581 -0.024 -0.4791 0.8774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0111 -0.0074 0.0185</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.492 -0.994 2.486</vector3>
                     <vector3 dictRef="g:coupling.g">-0.532 -0.355 0.887</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.498 -0.331 0.829</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">0.9559 -0.1744 0.2364 -0.0222 0.7595 0.6501 -0.2929 -0.6267 0.7221</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.007 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.341 -3.734 8.075</vector3>
                     <vector3 dictRef="g:coupling.g">-1.549 -1.332 2.881</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.448 -1.245 2.693</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4977 0.8554 0.1432 0.8559 0.4577 0.2406 -0.1403 -0.2423 0.96</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0046 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.016 -2.465 5.481</vector3>
                     <vector3 dictRef="g:coupling.g">-1.076 -0.88 1.956</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.006 -0.822 1.828</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">0.9124 0.4028 -0.0726 -0.287 0.7561 0.5882 0.2919 -0.5158 0.8054</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0062 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.609 -3.303 6.912</vector3>
                     <vector3 dictRef="g:coupling.g">-1.288 -1.179 2.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.204 -1.102 2.306</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">-0.2065 0.0432 0.9775 0.8814 -0.4256 0.205 0.4249 0.9039 0.0498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0015 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.683 -0.205 0.889</vector3>
                     <vector3 dictRef="g:coupling.g">-0.244 -0.073 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.228 -0.069 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9566 -0.2728 0.1025 -0.1509 -0.1627 0.9751 0.2493 0.9482 0.1968</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0019 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.077 -0.073 0.151</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.024 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.3053 -0.5662 0.7656 0.7601 -0.3394 -0.5541 0.5736 0.7511 0.3267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0023 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.088 0.187</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.031 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.029 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.4637 0.4507 0.7628 0.7088 -0.3278 0.6246 0.5315 0.8303 -0.1675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.0068 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.796 -1.169 2.965</vector3>
                     <vector3 dictRef="g:coupling.g">-0.641 -0.417 1.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.599 -0.39 0.989</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.6355 -0.492 -0.5951 0.7124 0.0763 0.6977 0.2978 0.8673 -0.3989</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0022 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.278 -1.198 2.476</vector3>
                     <vector3 dictRef="g:coupling.g">-0.456 -0.427 0.883</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.426 -0.399 0.826</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">-0.5346 -0.2346 0.8119 0.7199 -0.6297 0.2921 0.4427 0.7406 0.5055</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.185 -0.166 0.351</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.059 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.055 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">-0.3244 -0.3661 0.8722 0.9212 -0.3317 0.2034 0.2148 0.8695 0.4448</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.149 0.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.053 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.05 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2275 0.7007 0.6762 0.6124 -0.437 0.6588 0.7571 0.564 -0.3297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0029 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.79 -1.551 3.341</vector3>
                     <vector3 dictRef="g:coupling.g">-0.639 -0.553 1.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.597 -0.517 1.114</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">-0.2286 -0.1777 0.9571 -0.5362 0.8436 0.0286 0.8125 0.5067 0.2882</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.286 -0.209 0.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.074 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.07 0.165</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">-0.1818 0.2606 0.9482 -0.4595 0.83 -0.3162 0.8694 0.4932 0.0312</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0018 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.014 -0.947 1.962</vector3>
                     <vector3 dictRef="g:coupling.g">-0.362 -0.338 0.7</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.338 -0.316 0.654</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">0.8127 0.0749 -0.5778 0.5827 -0.1035 0.8061 -5.0E-4 0.9918 0.1277</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 -0.15 0.334</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.054 0.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.05 0.111</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8583 0.0833 -0.5064 0.4977 0.1054 0.8609 -0.1251 0.9909 -0.049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.077 -0.883 1.96</vector3>
                     <vector3 dictRef="g:coupling.g">-0.384 -0.315 0.7</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.359 -0.295 0.654</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">0.7094 -0.2333 -0.6651 0.6816 -0.0134 0.7316 0.1796 0.9723 -0.1495</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.065 0.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.023 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.022 0.059</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">0.914 -0.0657 -0.4004 0.4058 0.1348 0.904 0.0054 0.9887 -0.1499</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.265 -0.249 0.514</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.089 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.083 0.171</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">-0.5369 0.3505 0.7674 0.8037 -0.0641 0.5916 0.2565 0.9344 -0.2473</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.461 -0.299 0.759</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.107 0.271</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.1 0.253</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">-0.3673 0.0384 0.9293 0.9171 -0.1512 0.3688 0.1547 0.9878 0.0203</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.239 0.487</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.085 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.08 0.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1017 0.8655 -0.4905 0.6417 -0.4339 -0.6325 0.7602 0.2504 0.5995</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0063 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.979 -0.852 1.831</vector3>
                     <vector3 dictRef="g:coupling.g">-0.349 -0.304 0.653</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.327 -0.284 0.611</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.292 -0.6731 0.6795 -0.154 0.7342 0.6612 0.9439 -0.0884 0.318</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.159 -0.84 2.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.414 -0.3 0.714</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.387 -0.28 0.667</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">0.1476 0.8609 -0.487 -0.4478 0.4972 0.7432 0.8819 0.1084 0.4588</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 -0.0085 0.018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.078 -4.516 9.593</vector3>
                     <vector3 dictRef="g:coupling.g">-1.812 -1.611 3.423</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.694 -1.506 3.2</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">-0.14 0.9902 -0.0016 -0.7001 -0.0979 0.7073 0.7002 0.1001 0.7069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0017 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.507 -0.884 2.391</vector3>
                     <vector3 dictRef="g:coupling.g">-0.538 -0.315 0.853</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.503 -0.295 0.798</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1202 0.714 -0.6897 -0.5803 0.5132 0.6324 0.8055 0.4762 0.3527</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.117 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.042 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</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">-0.6208 0.7638 0.1766 -0.0479 -0.2618 0.9639 0.7825 0.59 0.1991</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 -0.062 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.022 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.021 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5296 0.0166 0.8481 -0.3004 0.9313 -0.2058 0.7933 0.3638 0.4882</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.082 -0.066 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.024 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.022 0.049</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">0.2367 -0.3069 0.9218 0.6614 -0.6441 -0.3842 0.7117 0.7006 0.0505</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.064 0.128</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.023 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.021 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4927 0.8248 -0.2773 -0.392 0.0742 0.917 0.7769 0.5605 0.2868</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.038 -0.037 0.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.013 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.012 0.025</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">-0.2574 0.9411 -0.2191 -0.5327 0.051 0.8448 0.8062 0.3342 0.4882</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.041 -0.04 0.081</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.014 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.013 0.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4085 0.863 0.2971 -0.4454 -0.4726 0.7604 0.7967 0.1783 0.5775</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.37 -0.351 0.721</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.125 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.117 0.24</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6249 -0.5561 -0.548 0.4038 -0.3706 0.8364 0.6682 0.7439 0.007</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.04 -0.039 0.079</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.014 0.028</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.013 0.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3648 -0.2926 0.8839 0.6314 -0.62 -0.4658 0.6843 0.728 -0.0414</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.392 -0.389 0.781</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.139 0.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.13 0.261</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6284 -0.5822 -0.516 0.2103 -0.5114 0.8332 0.749 0.6321 0.1989</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.g">-0.009 -0.009 0.018</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.009 -0.008 0.017</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">-0.5298 0.8362 0.1418 -0.2634 -0.3211 0.9097 0.8062 0.4446 0.3904</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.033 -0.03 0.063</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.011 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.01 0.021</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">-0.0149 0.9233 -0.3839 -0.6078 0.2965 0.7367 0.7939 0.2443 0.5567</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.126 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.045 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.042 0.085</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">0.3367 -0.4319 0.8367 0.6287 -0.5584 -0.5412 0.7009 0.7083 0.0835</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.026 -0.026 0.052</vector3>
                     <vector3 dictRef="g:coupling.g">-0.009 -0.009 0.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.009 -0.009 0.017</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">0.688 -0.4575 0.5633 -0.3951 0.415 0.8196 0.6087 0.7864 -0.1047</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.146 -0.145 0.29</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 -0.052 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.048 0.097</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">-0.6182 0.7844 -0.0509 -0.2202 -0.1107 0.9692 0.7546 0.6103 0.2411</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.073 0.147</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.026 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.024 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3674 0.8946 -0.2545 -0.4832 0.0501 0.8741 0.7946 0.4441 0.4139</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.087 -0.086 0.172</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.031 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.029 0.057</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">0.7281 -0.6764 0.1113 -0.1141 0.0405 0.9926 0.6759 0.7355 0.0477</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.077 -0.077 0.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.027 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.026 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6717 0.0011 0.7408 0.7013 0.3212 -0.6364 -0.2387 0.947 0.215</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.116 -0.104 0.22</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.037 0.079</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.035 0.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.758 0.5388 -0.3675 0.4891 -0.0968 0.8669 -0.4315 0.8369 0.3369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.14 -0.125 0.265</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.045 0.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.042 0.088</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">0.7535 0.307 -0.5814 0.6137 -0.0112 0.7895 -0.2359 0.9516 0.1968</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.042 0.106</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.015 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.014 0.035</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">0.8401 0.3761 0.391 -0.1434 -0.5412 0.8286 -0.5232 0.7521 0.4007</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0022 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.314 -0.298 0.612</vector3>
                     <vector3 dictRef="g:coupling.g">-0.112 -0.106 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.105 -0.099 0.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6368 0.0241 0.7707 0.5689 0.66 -0.4907 -0.5204 0.7509 0.4066</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.072 0.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.026 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.024 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5971 -0.0361 0.8014 0.7287 0.4422 -0.523 -0.3355 0.8962 0.2904</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.048 -0.035 0.083</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.013 0.03</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.012 0.028</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8527 0.1651 -0.4956 0.5098 -0.0559 0.8585 -0.114 0.9847 0.1318</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.182 -0.174 0.357</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.062 0.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.058 0.119</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1199 0.7811 -0.6128 0.7223 0.3548 0.5936 0.6811 -0.5138 -0.5216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0017 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.286 -0.232 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.083 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.077 0.173</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">0.8802 0.4528 -0.1422 0.2655 -0.2214 0.9383 -0.3934 0.8637 0.3151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.004 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.687 -2.132 4.819</vector3>
                     <vector3 dictRef="g:coupling.g">-0.959 -0.761 1.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.896 -0.711 1.608</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5738 0.795 -0.1969 0.4853 -0.1364 0.8637 0.6597 -0.5911 -0.464</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.054 0.135</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.019 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.018 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6871 0.588 -0.4268 0.5564 -0.048 0.8295 -0.4672 0.8075 0.3601</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.05 -0.031 0.081</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 -0.011 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 -0.01 0.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6704 0.0084 0.7419 0.6717 0.4178 -0.6117 -0.3151 0.9085 0.2745</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.107 -0.107 0.214</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 -0.038 0.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.036 0.071</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5815 -0.0133 0.8134 0.3707 0.8944 -0.2504 0.7242 -0.4471 -0.525</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.111 0.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.04 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.037 0.077</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">0.2138 0.9574 -0.1943 0.566 0.0407 0.8234 0.7962 -0.286 -0.5332</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0031 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.836 -1.662 3.498</vector3>
                     <vector3 dictRef="g:coupling.g">-0.655 -0.593 1.248</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.612 -0.554 1.167</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">0.5245 0.8269 -0.2027 0.5237 -0.1256 0.8426 0.6713 -0.5481 -0.4989</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.187 -0.18 0.367</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.064 0.131</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.06 0.122</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">0.7091 0.641 -0.2938 0.4817 -0.1361 0.8657 -0.5149 0.7554 0.4053</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.127 -0.124 0.251</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.044 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.041 0.084</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">0.1697 0.9518 -0.2556 0.6044 0.1043 0.7898 0.7784 -0.2885 -0.5576</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.359 -0.349 0.708</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.124 0.252</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.116 0.236</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">-0.0054 0.7178 -0.6962 0.8781 -0.3297 -0.3468 0.4785 0.6132 0.6285</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.474 -0.45 0.925</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.161 0.33</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.15 0.308</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>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.89313246e-01 -2.16581975e-01 -2.17562827e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="66">6 1 1 6 1 8 6 1 1 1 6 7 7 5 1 6 6 1 6 1 6 1 6 1 1 1 6 1 1 1 6 6 6 6 6 6 1 6 1 6 6 1 6 1 1 1 1 6 6 6 6 6 6 1 6 1 6 6 1 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.542127515 0.535627331 -0.053635455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074563644 -0.019722987 0.012502081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030327382 -0.041754596 0.048075452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007734382 -0.079558879 0.000818066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002903560 0.002710014 0.000594166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012414484 0.010901435 -0.028054618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000532880 0.009735105 0.004332505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435420 -0.004092612 0.002381248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000980721 0.000234643 -0.001218613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001479771 -0.001799525 0.001019590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013521673 0.027922846 -0.066231726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044165963 -0.028552254 0.018588799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039513501 0.026072343 0.039416859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.489563362 -0.495151968 0.002112489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014819849 0.048477188 0.016982298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006632480 -0.003704657 0.007911391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003273769 -0.005609252 -0.001912968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042857937 0.016067344 0.004370691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012171775 -0.007051629 0.001784434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001608351 0.000755581 -0.002668756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009439011 0.004626479 0.002769856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000905843 -0.001116052 -0.000587511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004211775 0.005070796 0.001701696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004680605 -0.003976407 -0.004624890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002283859 -0.000991510 0.002458288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000623527 0.000853145 0.000346469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494147 -0.002951028 0.000454193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000261321 0.002871267 -0.000194744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000858224 0.000843507 -0.000061478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466535 -0.000251343 0.000064250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002820578 -0.001458611 -0.000058330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003234843 0.001508936 -0.000179812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003232905 -0.000272685 -0.002243522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004730725 -0.001422846 0.000465399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298454 0.000213331 0.000297995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000256227 0.000117720 -0.000607326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111788 0.000147002 0.000215291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103249 -0.001807345 -0.002628155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004316873 0.001897171 -0.001664773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000069645 -0.000004768 -0.000033886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000179975 -0.000149218 -0.000220646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074607 0.000088553 -0.000154424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374690 -0.000223745 0.000495676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000595636 0.001772283 0.002613333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011133 0.000069973 -0.000049409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036832 0.000015010 -0.000007834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005351 0.000090752 -0.000035853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998282 0.004276667 -0.000812358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000730237 0.000400999 -0.000089765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000963570 -0.000321026 -0.000328587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003835325 0.004345341 -0.004528763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008564 0.000343659 0.000363396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136356 -0.000018084 -0.000037189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000073043 -0.000099931 -0.000059787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000611476 0.000955668 0.000026451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004440811 -0.005117212 0.003301087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010563 -0.000068464 0.000029999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136173 0.000185805 -0.000092156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038380 0.000025201 -0.000067454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175210 0.000938312 0.000372498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001684365 -0.001869459 0.000913526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031905 0.000023722 -0.000057195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003814 -0.000006038 -0.000017252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112281 -0.000044412 0.000027389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002168404 -0.001013809 -0.004474149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000913121 -0.000002783 -0.000167478</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.542127515</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.074717103</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7543</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">0.7543</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">0.7540</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">0.7540</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7555</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">0.7540</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">0.7539</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">0.7539</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">0.7539</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">0.7539</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">0.7539</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">0.7539</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7539</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">-1370.60827948509</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1370.60828009735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000612252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1370.60828013661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1370.60828013853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1370.60828013967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1370.60828013972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1370.60828013976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1370.60828014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.355152708565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.014642194786e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.933749691196e+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=  1571949474 LenY=  1571499904</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">0.7539</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="66">C H H C H O C H H H C N N B H C C H C H C H C H H H C H H H C C C C C C H C H C C H C H H H H C C C C C C H C H C C H C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="66">13 1 1 13 1 17 13 1 1 1 13 14 14 11 1 13 13 1 13 1 13 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-0.03288 0.00920 0.00319 0.27250 -0.00465 0.04079 0.01108 0.00100 -0.00044 0.00165 -0.00386 0.00223 0.00227 0.05144 0.00047 -0.00004 -0.00028 -0.00046 -0.00018 0.00002 -0.00008 0.00003 0.00012 -0.00001 -0.00003 -0.00001 -0.00010 0.00001 0.00008 0.00006 0.00041 -0.00001 -0.00001 0.00035 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-36.96713 41.11878 14.25826 306.34638 -20.77450 -24.72855 12.45720 4.47089 -1.95471 7.36572 -4.33526 0.72064 0.73192 73.78176 2.11362 -0.04655 -0.31641 -2.06612 -0.19926 0.08622 -0.08977 0.14886 0.13350 -0.03916 -0.11982 -0.04690 -0.10906 0.02650 0.34842 0.26036 0.46607 -0.01485 -0.00650 0.39207 0.02210 0.03235 0.00927 -0.02918 -0.06236 -0.00841 -0.01144 -0.00046 0.01638 0.00979 0.00334 0.00653 -0.00073 0.06803 -0.00725 0.01394 0.03006 -0.00748 -0.01053 -0.00383 0.01441 0.07182 0.01922 0.00815 0.00257 -0.01927 -0.00751 -0.00546 -0.00432 0.00457 -0.07632 -0.05222</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-13.19079 14.67220 5.08770 109.31200 -7.41286 -8.82376 4.44504 1.59533 -0.69749 2.62827 -1.54693 0.25714 0.26117 26.32717 0.75419 -0.01661 -0.11290 -0.73724 -0.07110 0.03076 -0.03203 0.05312 0.04764 -0.01397 -0.04275 -0.01673 -0.03892 0.00946 0.12432 0.09290 0.16630 -0.00530 -0.00232 0.13990 0.00789 0.01154 0.00331 -0.01041 -0.02225 -0.00300 -0.00408 -0.00016 0.00584 0.00349 0.00119 0.00233 -0.00026 0.02428 -0.00259 0.00498 0.01073 -0.00267 -0.00376 -0.00137 0.00514 0.02563 0.00686 0.00291 0.00092 -0.00688 -0.00268 -0.00195 -0.00154 0.00163 -0.02723 -0.01863</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-12.33091 13.71575 4.75604 102.18615 -6.92963 -8.24856 4.15527 1.49133 -0.65202 2.45694 -1.44609 0.24038 0.24414 24.61095 0.70503 -0.01553 -0.10554 -0.68918 -0.06647 0.02876 -0.02994 0.04965 0.04453 -0.01306 -0.03997 -0.01564 -0.03638 0.00884 0.11622 0.08685 0.15546 -0.00495 -0.00217 0.13078 0.00737 0.01079 0.00309 -0.00973 -0.02080 -0.00280 -0.00382 -0.00015 0.00546 0.00327 0.00112 0.00218 -0.00024 0.02269 -0.00242 0.00465 0.01003 -0.00250 -0.00351 -0.00128 0.00481 0.02396 0.00641 0.00272 0.00086 -0.00643 -0.00251 -0.00182 -0.00144 0.00152 -0.02546 -0.01742</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="66">-0.001984 -0.005611 -0.007704 0.579059 0.026931 0.316279 -0.014219 -0.003289 -0.004019 -0.005767 -0.001932 0.001141 -0.000477 0.008796 -0.003192 -0.000721 -0.000814 0.008645 0.001472 0.003334 -0.001262 -0.001559 -0.000553 -0.000540 -0.001007 -0.000592 0.001082 0.001390 0.002621 0.000000 0.000860 0.000558 0.000366 0.000784 0.000297 0.000233 0.000298 0.000295 0.001296 0.000200 0.000212 0.000153 0.000209 0.000211 0.000142 0.000151 0.000123 -0.000516 -0.000178 -0.000288 0.000181 0.000030 -0.000141 -0.000329 0.001121 -0.001529 0.000230 -0.000048 -0.000113 0.000571 0.002537 0.000179 0.000002 0.000553 -0.000384 -0.000709</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="66">0.024315 0.012830 -0.002254 -0.243275 0.024204 -0.228691 0.002181 0.001687 -0.003586 0.003100 0.000941 0.006100 0.005122 0.013241 0.005110 0.000475 0.000950 -0.002191 -0.000944 -0.001392 0.002597 0.003875 0.001257 0.001159 0.002113 0.001120 -0.002036 -0.001349 -0.005370 -0.001431 -0.000570 -0.000198 -0.000442 -0.000062 -0.000091 -0.000218 -0.000515 0.000121 -0.000074 -0.000017 -0.000140 -0.000190 0.000050 0.000206 -0.000014 -0.000088 0.000066 0.001126 0.000651 0.000629 0.000584 0.000190 0.000358 0.000659 -0.001036 0.003170 -0.000182 0.000176 0.000257 -0.000473 -0.002531 -0.000123 0.000093 -0.000533 -0.000208 0.000619</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="66">-0.022331 -0.007218 0.009958 -0.335784 -0.051135 -0.087588 0.012038 0.001602 0.007604 0.002667 0.000991 -0.007242 -0.004645 -0.022037 -0.001918 0.000246 -0.000136 -0.006454 -0.000528 -0.001942 -0.001336 -0.002316 -0.000704 -0.000618 -0.001106 -0.000528 0.000954 -0.000041 0.002749 0.001431 -0.000290 -0.000359 0.000076 -0.000722 -0.000206 -0.000015 0.000217 -0.000416 -0.001223 -0.000184 -0.000071 0.000038 -0.000260 -0.000416 -0.000128 -0.000062 -0.000189 -0.000609 -0.000474 -0.000342 -0.000766 -0.000220 -0.000217 -0.000330 -0.000085 -0.001641 -0.000048 -0.000128 -0.000144 -0.000098 -0.000007 -0.000056 -0.000094 -0.000020 0.000592 0.000089</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="66">0.029813 -0.009032 0.003232 0.511861 -0.039529 0.147941 -0.002082 0.007890 0.001516 -0.002397 0.001162 0.011471 0.011910 0.034265 0.003511 0.001574 0.000735 0.004388 0.001489 0.002017 -0.000655 -0.001606 0.000185 -0.000256 0.000201 0.000147 0.000227 -0.000454 -0.000784 0.000166 0.000677 0.000699 0.000340 0.001088 0.000347 0.000158 0.000136 0.000673 0.001751 0.000339 0.000276 0.000103 0.000349 0.000643 0.000210 0.000158 0.000282 -0.000813 -0.001144 -0.000395 -0.002438 -0.000639 -0.000325 -0.000244 -0.001435 -0.004792 -0.000532 -0.000395 -0.000217 -0.000601 -0.001040 -0.000323 -0.000280 -0.000271 0.000533 -0.000020</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="66">0.003243 0.002264 -0.004229 0.431559 -0.000878 0.352047 0.000217 -0.006768 -0.002827 0.002668 -0.000464 -0.003071 -0.002911 0.009017 -0.000062 0.000272 0.000245 -0.001615 0.002321 0.001816 -0.000148 -0.000046 -0.000720 0.000049 -0.000131 0.000024 0.002772 0.002025 0.006984 0.002077 0.001016 0.000496 0.000758 0.000378 0.000247 0.000363 0.000807 0.000065 0.000403 0.000155 0.000311 0.000312 0.000037 -0.000099 0.000098 0.000182 0.000013 -0.000389 -0.000664 -0.000099 -0.001859 -0.000488 -0.000170 -0.000068 -0.002037 -0.002786 -0.000487 -0.000197 -0.000089 -0.001012 -0.003642 -0.000372 -0.000187 -0.000814 0.000773 -0.000046</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="66">-0.002716 -0.006286 -0.011849 0.204405 0.029072 0.070672 -0.016439 -0.008187 -0.004719 -0.008971 0.001289 -0.001100 -0.003929 0.009077 -0.004241 0.000896 0.001592 -0.001252 0.000916 0.000602 0.000955 0.000501 -0.000132 -0.000168 -0.000111 0.000305 -0.000174 -0.000349 -0.000622 0.000182 0.000501 0.000209 0.000149 0.000278 0.000179 0.000167 0.000121 -0.000019 0.000149 0.000063 0.000087 0.000084 0.000062 -0.000103 0.000065 0.000086 0.000011 0.000743 0.000948 0.000382 0.001951 0.000509 0.000282 0.000251 0.001193 0.004193 0.000366 0.000298 0.000188 0.000448 0.000802 0.000238 0.000219 0.000199 0.000848 0.001056</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">-0.5564 0.3691 0.7444 0.6266 -0.4019 0.6677 0.5457 0.838 -0.0077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0261 -0.0177 0.0438</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.503 -2.369 5.871</vector3>
                     <vector3 dictRef="g:coupling.g">-1.25 -0.845 2.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.168 -0.79 1.958</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7619 0.4424 0.4732 -0.5363 0.0212 0.8437 -0.3632 0.8966 -0.2534</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0088 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.042 -4.704 9.745</vector3>
                     <vector3 dictRef="g:coupling.g">-1.799 -1.678 3.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.682 -1.569 3.251</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4727 0.7965 0.3769 0.8583 0.3192 0.4019 -0.1998 -0.5135 0.8345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0085 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.218 -4.526 9.743</vector3>
                     <vector3 dictRef="g:coupling.g">-1.862 -1.615 3.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.74 -1.51 3.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3511 -0.0435 0.9353 -0.3949 0.9126 -0.1057 0.849 0.4065 0.3376</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5073 -0.4884 0.9957</vector3>
                     <vector3 dictRef="g:coupling.mhz">-68.071 -65.541 133.613</vector3>
                     <vector3 dictRef="g:coupling.g">-24.29 -23.387 47.676</vector3>
                     <vector3 dictRef="g:coupling.ten">-22.706 -21.862 44.568</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">-0.1563 -0.3756 0.9135 0.7195 0.5904 0.3659 -0.6767 0.7144 0.178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0629 -0.006 0.0689</vector3>
                     <vector3 dictRef="g:coupling.mhz">-33.582 -3.175 36.757</vector3>
                     <vector3 dictRef="g:coupling.g">-11.983 -1.133 13.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.202 -1.059 12.261</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">-0.5289 0.3478 0.7741 0.0115 0.915 -0.4033 0.8486 0.2044 0.4879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2963 -0.258 0.5543</vector3>
                     <vector3 dictRef="g:coupling.mhz">21.443 18.667 -40.11</vector3>
                     <vector3 dictRef="g:coupling.g">7.651 6.661 -14.312</vector3>
                     <vector3 dictRef="g:coupling.ten">7.153 6.227 -13.379</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9501 0.2693 0.1574 -0.3098 0.755 0.578 0.0368 -0.5979 0.8007</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.0096 0.0243</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.982 -1.282 3.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.707 -0.457 1.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.661 -0.427 1.089</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">0.8504 -0.504 0.1513 0.2095 0.5881 0.7812 0.4827 0.6326 -0.6057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0064 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.892 -3.402 8.295</vector3>
                     <vector3 dictRef="g:coupling.g">-1.746 -1.214 2.96</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.632 -1.135 2.767</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4663 0.8598 0.2082 0.8567 0.3802 0.3485 -0.2204 -0.3409 0.9139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0045 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.962 -2.399 5.36</vector3>
                     <vector3 dictRef="g:coupling.g">-1.057 -0.856 1.913</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.988 -0.8 1.788</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">0.8866 -0.1767 -0.4274 0.4209 0.6913 0.5873 -0.1917 0.7006 -0.6873</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.006 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.508 -3.191 6.699</vector3>
                     <vector3 dictRef="g:coupling.g">-1.252 -1.139 2.391</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.17 -1.064 2.235</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">0.8862 -0.3867 0.2552 -0.4454 -0.5594 0.6991 0.1276 0.7332 0.668</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 3.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.345 0.034 0.311</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 0.012 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 0.011 0.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6372 -0.4216 0.6451 -0.4438 0.4837 0.7544 0.6301 0.767 -0.1211</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0061 0.0157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.369 -0.237 0.605</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.085 0.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.079 0.202</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.7787 -0.6263 -0.0368 0.1741 0.1595 0.9717 0.6027 0.7631 -0.2333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0058 0.0157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.382 -0.224 0.607</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.08 0.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.128 -0.075 0.202</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.3341 0.0774 0.9393 -0.6596 0.6927 -0.2917 0.6733 0.717 0.1804</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 -0.0232 0.0477</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.194 -3.973 8.167</vector3>
                     <vector3 dictRef="g:coupling.g">-1.497 -1.418 2.914</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.399 -1.325 2.724</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.7075 -0.4546 -0.541 0.6496 0.1169 0.7512 0.2783 0.883 -0.378</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0026 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.882 -1.404 4.286</vector3>
                     <vector3 dictRef="g:coupling.g">-1.028 -0.501 1.529</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.961 -0.468 1.43</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">0.7906 -0.5934 0.151 -0.383 -0.2869 0.8781 0.4777 0.752 0.4541</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -2.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.022 0.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.008 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.007 0.09</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">0.4697 -0.5915 0.6553 0.8511 0.1062 -0.5142 0.2345 0.7993 0.5533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.117 0.304</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.042 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.039 0.101</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0367 0.2288 0.9728 -0.3536 0.9134 -0.2015 0.9347 0.3365 -0.1144</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0036 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.633 -1.928 5.561</vector3>
                     <vector3 dictRef="g:coupling.g">-1.296 -0.688 1.984</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.212 -0.643 1.855</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">-0.5764 0.1039 0.8106 -0.2344 0.9292 -0.2858 0.7829 0.3547 0.5112</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.277 -0.215 0.491</vector3>
                     <vector3 dictRef="g:coupling.g">-0.099 -0.077 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.092 -0.072 0.164</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">-0.314 0.0563 0.9477 -0.2968 0.9424 -0.1543 0.9018 0.3297 0.2792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0021 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.338 -1.134 2.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.477 -0.405 0.882</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.446 -0.378 0.825</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">-0.0143 -0.2263 0.9739 0.9873 0.1511 0.0496 -0.1584 0.9623 0.2213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.209 -0.184 0.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.066 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.061 0.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2014 -0.1296 0.9709 0.9438 0.2394 0.2277 -0.262 0.9622 0.0741</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.002 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.266 -1.055 2.321</vector3>
                     <vector3 dictRef="g:coupling.g">-0.452 -0.377 0.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.422 -0.352 0.774</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">0.6705 -0.01 0.7418 0.728 -0.1842 -0.6604 0.1432 0.9828 -0.1162</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 1.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.182 0.007 0.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 0.003 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 0.002 0.058</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">-0.3538 0.0367 0.9346 0.9237 0.1704 0.343 -0.1467 0.9847 -0.0942</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.343 -0.304 0.647</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.108 0.231</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.101 0.216</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">0.5737 -0.0072 0.8191 0.8165 -0.0746 -0.5725 0.0653 0.9972 -0.0369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.638 -0.498 1.136</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 -0.178 0.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 -0.166 0.379</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">0.9923 -0.0979 0.0755 -0.0912 -0.168 0.9816 0.0834 0.9809 0.1757</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.323 -0.311 0.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.111 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.104 0.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3728 0.8496 0.3732 -0.5909 -0.5275 0.6104 0.7155 0.007 0.6986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.297 -0.212 0.509</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.076 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.071 0.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4969 0.3659 0.7869 0.3147 0.921 -0.2295 0.8087 -0.1335 0.5728</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.791 -0.756 1.547</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.27 0.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.264 -0.252 0.516</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">0.1189 0.9926 -0.026 -0.7014 0.1025 0.7053 0.7027 -0.0657 0.7084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0043 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.907 -2.287 5.194</vector3>
                     <vector3 dictRef="g:coupling.g">-1.037 -0.816 1.853</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.97 -0.763 1.732</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">0.7261 -0.4877 -0.4847 0.3692 0.8712 -0.3236 0.5801 0.056 0.8126</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.799 -0.762 1.561</vector3>
                     <vector3 dictRef="g:coupling.g">-0.285 -0.272 0.557</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.254 0.521</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1757 -0.6443 0.7444 -0.5643 0.6854 0.4601 0.8066 0.3393 0.484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.106 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.038 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.035 0.079</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">-0.5756 0.6456 0.5019 0.0226 -0.6009 0.799 0.8174 0.4712 0.3313</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.088 -0.067 0.156</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.024 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.023 0.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.587 0.6456 0.4886 0.281 0.7284 -0.6249 0.7593 0.2295 0.609</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.059 0.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.021 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.02 0.048</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">0.1995 -0.5721 0.7956 -0.5536 0.6041 0.5732 0.8085 0.5548 0.1961</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.111 -0.107 0.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.038 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.036 0.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0323 -0.618 0.7855 -0.5952 0.6195 0.5118 0.8029 0.4841 0.3478</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.037 0.082</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.013 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.012 0.027</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">0.2314 0.7129 -0.662 -0.5919 0.6432 0.4858 0.7721 0.2794 0.5708</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.043 -0.032 0.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.011 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.011 0.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6774 -0.3278 -0.6585 0.1499 0.9379 -0.3127 0.7202 0.1131 0.6845</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.295 -0.284 0.579</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.101 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.095 0.193</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.567 0.6236 0.5382 0.3374 -0.4202 0.8424 0.7515 0.6592 0.0278</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.068 -0.051 0.119</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.018 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.017 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4612 0.5411 0.7032 0.3325 -0.6293 0.7024 0.8226 0.5578 0.1103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.732 -0.622 1.354</vector3>
                     <vector3 dictRef="g:coupling.g">-0.261 -0.222 0.483</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.244 -0.207 0.452</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5944 0.625 0.5061 0.1374 -0.5411 0.8297 0.7924 0.5627 0.2357</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.039 -0.027 0.065</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.01 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.009 0.022</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">-0.5993 0.6257 0.4993 -0.0983 -0.6766 0.7298 0.7945 0.3883 0.467</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.026 0.071</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.009 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.009 0.024</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">-0.6578 0.289 0.6956 0.0381 0.9351 -0.3524 0.7523 0.2053 0.6261</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.116 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.041 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.078</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">0.219 -0.4003 0.8898 -0.5906 0.6715 0.4475 0.7767 0.6235 0.0894</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.037 -0.029 0.066</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.01 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.01 0.022</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">-0.5538 0.6398 0.5329 0.4448 -0.3137 0.8389 0.7039 0.7016 -0.1108</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.233 -0.23 0.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.082 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.077 0.154</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">-0.5892 0.5991 0.5421 0.1462 -0.5808 0.8008 0.7946 0.5511 0.2547</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</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">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.599 -0.5905 -0.5408 -0.056 -0.7046 0.7074 0.7988 0.3934 0.4551</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.091 -0.087 0.177</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.031 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.029 0.059</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">-0.129 0.0985 0.9867 -0.6581 0.7359 -0.1595 0.7418 0.6699 0.0301</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.101 -0.101 0.202</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.036 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.034 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6306 -0.0307 0.7755 0.6835 0.4954 -0.5361 -0.3678 0.8681 0.3334</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.107 0.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.038 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.036 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2234 -0.3614 0.9052 0.8245 0.5654 0.0222 -0.5199 0.7414 0.4243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.132 0.268</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.047 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.044 0.089</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">-0.4378 -0.4242 0.7927 0.8389 0.1243 0.5299 -0.3233 0.897 0.3015</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 -0.055 0.121</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.02 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.018 0.04</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">0.4949 -0.1637 0.8534 0.6288 0.7453 -0.2217 -0.5997 0.6463 0.4718</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.298 -0.275 0.573</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.098 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.092 0.191</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5604 -0.0778 0.8246 0.5793 0.7483 -0.3231 -0.5919 0.6587 0.4644</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.07 0.151</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.025 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.023 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5355 -0.0876 0.84 0.731 0.5461 -0.4091 -0.4228 0.8332 0.3565</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.048 -0.039 0.086</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.013 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6397 -0.0345 0.7679 0.7355 0.3176 -0.5984 -0.2232 0.9476 0.2285</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.212 -0.203 0.415</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.072 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.068 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0795 0.8658 -0.4941 0.6738 0.3186 0.6667 0.7346 -0.3859 -0.558</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.211 0.459</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.075 0.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.07 0.153</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">0.8776 0.4067 0.2537 -0.0136 -0.5079 0.8613 -0.4791 0.7594 0.4402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0041 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.43 -2.171 4.602</vector3>
                     <vector3 dictRef="g:coupling.g">-0.867 -0.775 1.642</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.811 -0.724 1.535</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4925 0.8576 -0.1482 0.5158 -0.1505 0.8434 0.701 -0.4918 -0.5165</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.055 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.02 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.018 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6787 0.6725 -0.2952 0.4984 -0.1265 0.8577 -0.5394 0.7292 0.4211</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.047 -0.038 0.086</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.013 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3942 -0.1765 0.9019 0.8298 0.4902 -0.2667 -0.395 0.8536 0.3396</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.117 -0.113 0.23</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.04 0.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.038 0.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5458 -0.1226 0.8289 0.3524 0.9311 -0.0942 0.7602 -0.3435 -0.5514</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.111 -0.1 0.212</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.036 0.075</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.033 0.071</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">-0.0374 0.9452 -0.3243 0.5939 0.282 0.7535 0.8037 -0.1645 -0.5719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0026 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.475 -1.375 2.85</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.491 1.017</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.459 0.951</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">0.0401 0.7807 -0.6237 0.6958 0.4262 0.5782 0.7171 -0.4571 -0.5261</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.176 -0.175 0.351</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.062 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.058 0.117</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">0.3888 -0.2555 0.8852 0.7169 0.6874 -0.1165 -0.5787 0.6799 0.4504</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.126 0.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.045 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.042 0.085</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">-0.2557 0.7484 -0.612 0.5417 0.6352 0.5505 0.8007 -0.1907 -0.5678</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.322 -0.316 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.113 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.105 0.213</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">0.856 -0.487 -0.1733 0.2846 0.7238 -0.6285 0.4315 0.4887 0.7583</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.45 -0.392 0.842</vector3>
                     <vector3 dictRef="g:coupling.g">-0.161 -0.14 0.301</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.15 -0.131 0.281</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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT137162.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-13T12:05:15.000</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">-4.77168855e-02 -5.10322303e-01 -1.96838497e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1213 -1.2971 -5.0031</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1700</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-190.5087 -183.3256 -206.8049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8617 0.1089 -9.3287</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0377 10.2208 -13.2585 0.8617 0.1089 -9.3287</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.8799 19.7317 -51.5092 19.0326 -38.3375 -87.2073 -15.3994 -10.6578 -14.4260 14.7592</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14544.1333 -4473.5496 -2541.0155 325.1239 -95.0345 12.4735 -69.0658 84.5366 -87.4563 -3066.1411 -2803.6923 -1207.1237 -24.6847 -88.7903 -13.7360</array>
                  </list>
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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">
                  <array dataType="xsd:string" delimiter="|" size="119">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1370.6082801</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.75388</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750011</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.066E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.346E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2507425,7.5654343,-9.8161768,-0.5481893,0.0357643,6.9924703</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C30H32B1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0592637 -0.5166527 1.9664188</array>
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            <molecule formalCharge="0" id="mol9999" spinMultiplicity="2">
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                  <atom elementType="C"
                        id="a1"
                        x3="-0.96213331"
                        y3="1.84510537"
                        z3="-2.75663947">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010821 0.000009717 0.000003528</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014671 0.000008557 -0.000002419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002148 0.000001133 -0.000003325</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009682 -0.000001827 -0.000004782</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004510 -0.000000941 -0.000006134</array>
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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">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010759 -0.000006196 0.000000681</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011872 0.000006993 -0.000001311</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009535 -0.000002736 0.000000462</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005894 0.000014692 0.000020686</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005903 -0.000016413 -0.000005552</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003453 0.000004418 -0.000003167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003442 -0.000001137 -0.000001746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001244 -0.000001587 -0.000004625</array>
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                  <atom elementType="H"
                        id="a63"
                        x3="5.9704"
                        y3="-2.752473"
                        z3="-1.844109">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a64"
                        x3="6.137347"
                        y3="1.995705"
                        z3="-1.582152">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a65"
                        x3="-1.232856"
                        y3="-0.014267"
                        z3="-2.255858">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a66"
                        x3="0.949782"
                        y3="-1.602275"
                        z3="-1.57948">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a66" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
               </bondArray>
               <formula concise="C30H32BN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.1447999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C30H32BN2O/c1-22(26-16-8-12-24-10-4-6-14-28(24)26)32-19-20-33(30(32)31-18-21-34-3)23(2)27-17-9-13-25-11-5-7-15-29(25)27/h4-17,19-23H,18,31H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,7,60,43,55,38,53,36,57,40,58,41,51,34,50,33,1,17,16,4,21,19,52,35,48,31,49,32,11,14,12,13,6/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)(32,33)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.4/rA:66nCHHC3HOCHHHC3NNB4HC3C3HCHCHCHHHCHHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3HC3HC3C3HC3HHHHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;s11;s1s11;s14;s13;s12s16;s14;s13;s19;s12;s21;s21;s23;s23;s23;s19;s27;s27;s27;s19;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35s36;s36;s38s40;s38;s40;s41;s43;s21;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52s53;s53;s55s57;s55;s57;s58;s60;s16;s17;/rC:.9546,1.8227,2.7655;1.9385,1.3193,2.7015;.8152,2.0671,3.8309;1.0159,3.093,2.011;.3077,3.9109,2.2244;1.3676,2.9801,.6893;1.6407,4.186,.0354;2.501,4.7068,.4922;1.8711,3.9529,-1.0133;.7713,4.8714,.064;-.2233,.2589,.8448;.6365,-.6565,.3393;-1.0401,.5771,-.1843;-.2847,.7932,2.3729;-.2385,-.2013,3.0997;-.6904,-.1223,-1.3219;.3645,-.9032,-.9906;-1.3636,1.3606,2.5458;-2.1612,1.5286,-.1341;-2.3337,1.6993,.9358;1.6128,-1.4188,1.1374;1.9373,-.7361,1.9344;.9044,-2.6026,1.7896;1.5983,-3.1658,2.4289;.0857,-2.2261,2.4158;.4803,-3.2828,1.0361;-1.736,2.8552,-.7476;-2.5467,3.5932,-.6737;-.8621,3.2236,-.1981;-1.4487,2.7502,-1.8048;-3.3976,.8784,-.7359;-4.0049,-.2403,-.0671;-3.9275,1.318,-1.9277;-3.5449,-.7363,1.187;-5.1232,-.884,-.6764;-5.0479,.6868,-2.5209;-3.4817,2.1709,-2.4415;-4.1494,-1.8171,1.7835;-2.7115,-.2574,1.7027;-5.7234,-2.0003,-.0333;-5.6268,-.3951,-1.9138;-5.4398,1.0665,-3.4666;-5.2463,-2.4625,1.1679;-3.7795,-2.174,2.747;-6.5777,-2.4839,-.5137;-6.4863,-.8948,-2.3674;-5.7157,-3.3209,1.6532;2.8268,-1.7805,.2902;3.692,-.7468,-.2106;3.1206,-3.0945,.0001;3.4612,.636,.0302;4.8358,-1.1128,-.9825;4.2518,-3.4537,-.772;2.4788,-3.8935,.3714;4.323,1.592,-.4512;2.5873,.9735,.5842;5.7055,-.0993,-1.4684;5.0919,-2.4855,-1.2514;4.4476,-4.5083,-.9762;5.4598,1.2257,-1.2069;4.1196,2.6439,-.2425;6.5788,-.3966,-2.0546;5.9704,-2.7525,-1.8441;6.1373,1.9957,-1.5822;-1.2329,-.0143,-2.2559;.9498,-1.6023,-1.5795;</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="66">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="66">12 1 1 12 1 16 12 1 1 1 12 14 14 11 1 12 12 1 12 1 12 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="66">12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="66">0 1 1 0 1 0 0 1 1 1 0 2 2 3 1 0 0 1 0 1 0 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="66">3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "B10_OMe.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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 1 1 4 4 6 7 7 7 11 11 11 12 12 13 13 14 14 16 16 17 19 19 19 21 21 21 23 23 23 27 27 27 31 31 32 32 33 33 34 34 35 35 36 36 38 38 40 40 41 43 48 48 49 49 50 50 51 51 52 52 53 53 55 55 57 57 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 4 14 5 6 7 8 9 10 12 13 14 17 21 16 19 15 18 17 65 66 20 27 31 22 23 48 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 41 41 42 43 44 43 45 46 47 49 50 51 52 53 54 55 56 57 58 58 59 60 61 60 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.107 1.1019 1.4788 1.6582 1.1028 1.3723 1.3987 1.1046 1.0987 1.1074 1.3539 1.3519 1.6199 1.3797 1.4735 1.3804 1.4713 1.2326 1.2312 1.3537 1.0854 1.0853 1.0971 1.5223 1.521 1.0984 1.5259 1.5239 1.0988 1.0973 1.1002 1.0988 1.0961 1.1005 1.4379 1.3765 1.4249 1.427 1.4161 1.0909 1.3746 1.0907 1.4213 1.4226 1.369 1.0919 1.4138 1.092 1.3726 1.0929 1.0928 1.0921 1.438 1.3773 1.4224 1.4276 1.4159 1.0901 1.3742 1.0884 1.4212 1.422 1.3687 1.0919 1.4133 1.0915 1.3728 1.0929 1.0928 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 2 3 3 4 1 1 5 4 6 6 6 8 8 9 12 12 13 11 11 17 11 11 16 1 1 1 11 11 15 13 13 17 12 12 16 13 13 13 20 20 27 12 12 12 22 22 23 21 21 21 24 24 25 19 19 19 28 28 29 19 19 32 31 31 34 31 31 36 32 32 38 32 32 40 33 33 41 34 34 43 35 35 43 35 35 36 38 38 40 21 21 49 48 48 51 48 48 53 49 49 55 49 49 57 50 50 58 51 51 60 52 52 60 52 52 53 55 55 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 41 41 41 43 43 43 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">3 4 14 4 14 14 5 6 6 7 8 9 10 9 10 10 13 14 14 17 21 21 16 19 19 11 15 18 15 18 18 17 65 65 16 66 66 20 27 31 27 31 31 22 23 48 23 48 48 24 25 26 25 26 26 28 29 30 29 30 30 32 33 33 34 35 35 36 37 37 38 39 39 40 41 41 41 42 42 43 44 44 43 45 45 36 46 46 40 47 47 49 50 50 51 52 52 53 54 54 55 56 56 57 58 58 58 59 59 60 61 61 60 62 62 53 63 63 57 64 64</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">105.6122 108.9147 111.6075 107.9423 105.7933 116.328 120.7757 115.5561 114.3305 115.4264 111.4179 107.7134 111.6103 109.3566 107.9941 108.7009 104.9849 126.8198 128.1429 110.8348 124.6339 124.0705 110.7993 125.9154 123.2848 113.5671 109.4664 109.6023 106.7832 108.5218 108.7713 106.7378 122.1455 131.1055 106.6411 122.1313 131.2246 104.696 109.6935 109.2354 107.5382 108.941 116.1132 105.4952 108.9804 110.4542 108.0152 108.3913 115.0442 110.6779 108.9073 111.4617 108.3598 108.9722 108.3822 110.6148 108.2763 112.1416 109.1982 108.746 107.7865 119.4615 121.2691 119.2479 122.947 118.9037 118.1485 121.6643 120.008 118.3274 120.9103 120.6522 118.4326 119.4734 119.5889 120.9365 120.069 119.4556 120.4742 120.7435 119.3949 119.8603 120.911 118.5989 120.4898 120.5082 118.835 120.656 119.8036 119.9195 120.275 120.1544 120.8935 118.9502 122.8324 119.0804 118.0872 121.8281 120.1279 118.0431 121.0101 121.1945 117.7847 119.4926 119.6091 120.898 120.1274 119.3632 120.5089 120.7612 119.1129 120.1259 120.9078 118.5761 120.5159 120.4022 118.8953 120.7024 119.7358 120.0012 120.2628</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="176">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="176">2 2 3 3 14 14 2 2 2 3 3 3 4 4 4 1 5 4 4 4 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 21 21 11 11 11 17 17 17 11 11 19 19 11 11 11 16 16 16 13 13 65 65 13 13 13 20 20 20 31 31 31 13 13 20 20 27 27 12 12 12 22 22 22 48 48 48 12 12 22 22 23 23 19 19 33 33 19 19 32 32 31 31 35 35 31 31 34 34 31 31 37 37 32 32 39 39 32 32 41 41 32 32 40 40 33 33 42 42 34 34 44 44 35 35 45 45 21 21 50 50 21 21 49 49 48 48 52 52 48 48 51 51 48 48 54 54 49 49 56 56 49 49 58 58 49 49 57 57 50 50 59 59 51 51 61 61 52 52 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="176">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="176">4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 6 6 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 21 21 21 21 21 21 16 16 16 16 19 19 19 19 19 19 17 17 17 17 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 48 48 48 48 48 48 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 58 58 58 58 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="176">5 6 5 6 5 6 11 15 18 11 15 18 11 15 18 7 7 8 9 10 17 21 17 21 16 19 16 19 1 15 18 1 15 18 16 66 16 66 22 23 48 22 23 48 17 65 17 65 20 27 31 20 27 31 12 66 12 66 28 29 30 28 29 30 28 29 30 32 33 32 33 32 33 24 25 26 24 25 26 24 25 26 49 50 49 50 49 50 34 35 34 35 36 37 36 37 38 39 38 39 40 41 40 41 41 42 41 42 43 44 43 44 43 45 43 45 36 46 36 46 35 46 35 46 40 47 40 47 38 47 38 47 51 52 51 52 53 54 53 54 55 56 55 56 57 58 57 58 58 59 58 59 60 61 60 61 60 62 60 62 53 63 53 63 52 63 52 63 57 64 57 64 55 64 55 64</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="176">-157.9531 57.3301 -43.7492 171.534 74.8986 -69.8183 -63.1135 56.1158 175.3366 -177.4975 -58.2682 60.9526 62.6902 -178.0805 -58.8597 -169.8589 43.1419 62.0291 -178.0344 -58.7886 0.2635 -172.1998 177.7925 5.3291 -0.4384 179.3049 -177.9231 1.8201 73.6951 -47.0562 -164.154 -109.3404 129.9082 12.8104 0.0068 179.4431 172.5209 -8.0427 -34.2453 81.5235 -151.1712 154.2649 -89.9664 37.339 0.4531 179.3608 -179.2981 -0.3904 -14.1374 100.9981 -130.6841 165.5755 -79.289 49.0288 -0.2709 -179.6363 -179.0434 1.5912 -177.2396 -57.6206 61.1756 -63.9298 55.6892 174.4854 58.3482 177.9672 -63.2366 66.5255 -111.773 -47.2915 134.41 -168.827 12.8745 -177.4692 -58.4469 61.0801 -63.331 55.6912 175.2182 57.8775 176.8998 -63.5733 65.3857 -115.1232 -49.7328 129.7584 -170.7363 8.7548 3.4844 -176.8558 -178.1824 1.4774 177.5829 -2.21 -0.7192 179.4879 -179.3925 1.4182 0.9453 -178.244 179.294 -1.0891 -1.0297 178.5871 -0.4695 179.9093 179.3267 -0.2945 -0.1512 -179.7346 179.0558 -0.5277 0.3359 -179.865 -179.2757 0.5235 -0.0814 -179.7487 179.5297 -0.1376 0.8703 -179.4685 -179.5124 0.1488 -0.5756 179.9296 179.0059 -0.4889 0.4754 179.9683 -179.32 0.1729 -0.9909 178.923 179.5081 -0.578 -179.2569 0.3986 0.2402 179.8957 179.0976 -2.1164 -0.8171 177.969 -179.2567 0.5532 0.6612 -179.5288 0.1354 179.8895 -179.527 0.2272 0.3766 -179.6003 -178.4497 1.5734 -0.0719 179.7751 -179.8794 -0.0324 -0.1846 179.9542 179.6227 -0.2386 -0.163 179.6957 -179.9144 -0.0556 0.2384 -179.9066 -179.785 0.0701 -0.386 179.7593 179.7699 -0.0848</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="176">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="192">0.00204 0.00310 0.00354 0.00385 0.00534 0.00586 0.00676 0.00742 0.00781 0.00886 0.01194 0.01258 0.01386 0.01435 0.01440 0.01576 0.01634 0.01673 0.01714 0.01785 0.01789 0.01831 0.01930 0.01945 0.01968 0.02161 0.02172 0.02343 0.02357 0.02504 0.02509 0.02541 0.02544 0.02590 0.02611 0.02632 0.02665 0.02672 0.02761 0.02831 0.02861 0.02895 0.02902 0.02957 0.02983 0.03031 0.03064 0.03462 0.03713 0.04064 0.04354 0.04444 0.04464 0.04509 0.04614 0.04673 0.04881 0.05011 0.05189 0.05714 0.06159 0.06429 0.06967 0.07035 0.07708 0.08601 0.08615 0.09385 0.10134 0.10534 0.11099 0.11111 0.11292 0.11357 0.11774 0.11911 0.11976 0.12093 0.12158 0.12218 0.12224 0.12278 0.12322 0.12455 0.12498 0.12550 0.12654 0.13276 0.13535 0.13963 0.14459 0.14954 0.14973 0.16081 0.17066 0.17815 0.18306 0.18326 0.18516 0.18821 0.18890 0.18950 0.19077 0.19148 0.19304 0.19395 0.19510 0.20074 0.20341 0.20358 0.20410 0.20458 0.20714 0.21006 0.21060 0.21189 0.21689 0.22095 0.22996 0.23503 0.23592 0.25028 0.25801 0.27771 0.29445 0.29658 0.29691 0.31224 0.31318 0.31968 0.32474 0.32755 0.33037 0.33387 0.33486 0.33815 0.33844 0.33912 0.34233 0.34301 0.34505 0.34577 0.34693 0.34799 0.35037 0.35057 0.35337 0.36083 0.36125 0.36288 0.36294 0.36335 0.36396 0.36420 0.36451 0.36519 0.36533 0.36584 0.36640 0.36745 0.37104 0.37538 0.37770 0.38427 0.38440 0.38499 0.39394 0.40801 0.41246 0.41613 0.41668 0.42181 0.42895 0.43244 0.44049 0.44662 0.45558 0.45668 0.46119 0.49569 0.51603 0.51688 0.51811 0.52567 0.52959 0.53005 0.53306 0.53627 0.53651 0.56523 0.60860 0.81835</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 77.71 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">0.00024350 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="367">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000028 0.000004 0.001592 0.000243</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">-1.774122e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">1 1 1 1 4 4 6 7 7 7 11 11 11 12 12 13 13 14 14 16 16 17 19 19 19 21 21 21 23 23 23 27 27 27 31 31 32 32 33 33 34 34 35 35 36 36 38 38 40 40 41 43 48 48 49 49 50 50 51 51 52 52 53 53 55 55 57 57 58 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 4 14 5 6 7 8 9 10 12 13 14 17 21 16 19 15 18 17 65 66 20 27 31 22 23 48 24 25 26 28 29 30 32 33 34 35 36 37 38 39 40 41 41 42 43 44 43 45 46 47 49 50 51 52 53 54 55 56 57 58 58 59 60 61 60 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="70">1.107 1.1019 1.4788 1.6582 1.1028 1.3723 1.3987 1.1046 1.0987 1.1074 1.3539 1.3519 1.6199 1.3797 1.4735 1.3804 1.4713 1.2326 1.2312 1.3537 1.0854 1.0853 1.0971 1.5223 1.521 1.0984 1.5259 1.5239 1.0988 1.0973 1.1002 1.0988 1.0961 1.1005 1.4379 1.3765 1.4249 1.427 1.4161 1.0909 1.3746 1.0907 1.4213 1.4226 1.369 1.0919 1.4138 1.092 1.3726 1.0929 1.0928 1.0921 1.438 1.3773 1.4224 1.4276 1.4159 1.0901 1.3742 1.0884 1.4212 1.422 1.3687 1.0919 1.4133 1.0915 1.3728 1.0929 1.0928 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 2 3 3 4 1 1 5 4 6 6 6 8 8 9 12 12 13 11 11 17 11 11 16 1 1 1 11 11 15 13 13 17 12 12 16 13 13 13 20 20 27 12 12 12 22 22 23 21 21 21 24 24 25 19 19 19 28 28 29 19 19 32 31 31 34 31 31 36 32 32 38 32 32 40 33 33 41 34 34 43 35 35 43 35 35 36 38 38 40 21 21 49 48 48 51 48 48 53 49 49 55 49 49 57 50 50 58 51 51 60 52 52 60 52 52 53 55 55 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 4 4 4 6 7 7 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 41 41 41 43 43 43 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">3 4 14 4 14 14 5 6 6 7 8 9 10 9 10 10 13 14 14 17 21 21 16 19 19 11 15 18 15 18 18 17 65 65 16 66 66 20 27 31 27 31 31 22 23 48 23 48 48 24 25 26 25 26 26 28 29 30 29 30 30 32 33 33 34 35 35 36 37 37 38 39 39 40 41 41 41 42 42 43 44 44 43 45 45 36 46 46 40 47 47 49 50 50 51 52 52 53 54 54 55 56 56 57 58 58 58 59 59 60 61 61 60 62 62 53 63 63 57 64 64</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="121">105.6122 108.9147 111.6075 107.9423 105.7933 116.328 120.7757 115.5561 114.3305 115.4264 111.4179 107.7134 111.6103 109.3566 107.9941 108.7009 104.9849 126.8198 128.1429 110.8348 124.6339 124.0705 110.7993 125.9154 123.2848 113.5671 109.4664 109.6023 106.7832 108.5218 108.7713 106.7378 122.1455 131.1055 106.6411 122.1313 131.2246 104.696 109.6935 109.2354 107.5382 108.941 116.1132 105.4952 108.9804 110.4542 108.0152 108.3913 115.0442 110.6779 108.9073 111.4617 108.3598 108.9722 108.3822 110.6148 108.2763 112.1416 109.1982 108.746 107.7865 119.4615 121.2691 119.2479 122.947 118.9037 118.1485 121.6643 120.008 118.3274 120.9103 120.6522 118.4326 119.4734 119.5889 120.9365 120.069 119.4556 120.4742 120.7435 119.3949 119.8603 120.911 118.5989 120.4898 120.5082 118.835 120.656 119.8036 119.9195 120.275 120.1544 120.8935 118.9502 122.8324 119.0804 118.0872 121.8281 120.1279 118.0431 121.0101 121.1945 117.7847 119.4926 119.6091 120.898 120.1274 119.3632 120.5089 120.7612 119.1129 120.1259 120.9078 118.5761 120.5159 120.4022 118.8953 120.7024 119.7358 120.0012 120.2628</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="175">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="175">2 2 3 3 14 14 2 2 2 3 3 3 4 4 4 1 5 4 4 4 13 13 14 14 12 12 14 14 12 12 12 13 13 13 11 11 21 21 11 11 11 17 17 17 11 11 19 19 11 11 11 16 16 16 13 13 65 65 13 13 13 20 20 20 31 31 31 13 13 20 20 27 27 12 12 12 22 22 22 48 48 48 12 12 22 22 23 23 19 19 33 33 19 19 32 32 31 31 35 35 31 31 34 34 31 31 37 37 32 32 39 39 32 32 41 41 32 32 40 40 33 33 42 42 34 34 44 44 35 35 45 45 21 21 50 50 21 21 49 49 48 48 52 52 48 48 51 51 48 48 54 54 49 49 56 56 49 49 58 58 49 49 57 57 50 50 59 59 51 51 61 61 52 52 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="175">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="175">4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 6 6 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 21 21 21 21 21 21 16 16 16 16 19 19 19 19 19 19 17 17 17 17 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 23 23 23 23 23 23 23 23 23 48 48 48 48 48 48 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 49 49 49 49 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 58 58 58 58 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="175">5 6 5 6 5 6 11 15 18 11 15 18 11 15 18 7 7 8 9 10 17 21 17 21 16 19 16 19 1 15 18 1 15 18 16 66 16 66 22 23 48 22 23 48 17 65 17 65 20 27 31 20 27 31 12 66 12 66 28 29 30 28 29 30 28 29 30 32 33 32 33 32 33 24 25 26 24 25 26 24 25 26 49 50 49 50 49 50 34 35 34 35 36 37 36 37 38 39 38 39 40 41 40 41 41 42 41 42 43 44 43 44 43 45 43 45 36 46 36 46 35 46 35 46 40 47 40 47 38 47 38 47 51 52 51 52 53 54 53 54 55 56 55 56 57 58 57 58 58 59 58 59 60 61 60 61 60 62 60 62 53 63 53 63 52 63 52 63 57 64 57 64 55 64 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="175">-157.9531 57.3301 -43.7492 171.534 74.8986 -69.8183 -63.1135 56.1158 175.3366 -177.4975 -58.2682 60.9526 62.6902 -178.0805 -58.8597 -169.8589 43.1419 62.0291 -178.0344 -58.7886 0.2635 -172.1998 177.7925 5.3291 -0.4384 179.3049 -177.9231 1.8201 73.6951 -47.0562 -164.154 -109.3404 129.9082 12.8104 0.0068 179.4431 172.5209 -8.0427 -34.2453 81.5235 -151.1712 154.2649 -89.9664 37.339 0.4531 179.3608 -179.2981 -0.3904 -14.1374 100.9981 -130.6841 165.5755 -79.289 49.0288 -0.2709 -179.6363 -179.0434 1.5912 -177.2396 -57.6206 61.1756 -63.9298 55.6892 174.4854 58.3482 177.9672 -63.2366 66.5255 -111.773 -47.2915 134.41 -168.827 12.8745 -177.4692 -58.4469 61.0801 -63.331 55.6912 175.2182 57.8775 176.8998 -63.5733 65.3857 -115.1232 -49.7328 129.7584 -170.7363 8.7548 3.4844 -176.8558 -178.1824 1.4774 177.5829 -2.21 -0.7192 179.4879 -179.3925 1.4182 0.9453 -178.244 179.294 -1.0891 -1.0297 178.5871 -0.4695 179.9093 179.3267 -0.2945 -0.1512 -179.7346 179.0558 -0.5277 0.3359 -179.865 -179.2757 0.5235 -0.0814 -179.7487 179.5297 -0.1376 0.8703 -179.4685 -179.5124 0.1488 -0.5756 179.9296 179.0059 -0.4889 0.4754 179.9683 -179.32 0.1729 -0.9909 178.923 179.5081 -0.578 -179.2569 0.3986 0.2402 179.8957 179.0976 -2.1164 -0.8171 177.969 -179.2567 0.5532 0.6612 -179.5288 0.1354 179.8895 -179.527 0.2272 0.3766 -179.6003 -178.4497 1.5734 -0.0719 179.7751 -179.8794 -0.0324 -0.1846 179.9542 179.6227 -0.2386 -0.163 179.6957 -179.9144 -0.0556 0.2384 -179.9066 -179.785 0.0701 -0.386 179.7593 179.7699</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="175">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">670</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">636</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">636</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1074</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">670</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">119</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3486.9797376908</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</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">-0.0684697285</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">C30H32BN2O(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">0.2080493 0.0801147 0.0702125</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= 660 660 660 660 660 MxSgAt= 66 MxSgA2= 66.</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">-1370.60828013978</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1370.60828014</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">0.7539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.355152710981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.014642193610e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.933749677015e+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=  1571949474 LenY=  1571499904</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">0.7539</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    66.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     67 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=1111111111111111</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">20103 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   201 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">201 vectors produced by pass  0 Test12= 1.23D-13 1.00D-09 XBig12= 4.19D+02 4.92D+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">198 vectors produced by pass  1 Test12= 1.23D-13 1.00D-09 XBig12= 4.27D+01 6.09D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  2 Test12= 1.23D-13 1.00D-09 XBig12= 1.11D+00 1.12D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  3 Test12= 1.23D-13 1.00D-09 XBig12= 1.51D-02 1.10D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  4 Test12= 1.23D-13 1.00D-09 XBig12= 1.64D-04 1.22D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  5 Test12= 1.23D-13 1.00D-09 XBig12= 1.59D-06 1.28D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  6 Test12= 1.23D-13 1.00D-09 XBig12= 1.29D-08 1.02D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">95 vectors produced by pass  7 Test12= 1.23D-13 1.00D-09 XBig12= 9.58D-11 5.97D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">18 vectors produced by pass  8 Test12= 1.23D-13 1.00D-09 XBig12= 8.28D-13 7.20D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  9 Test12= 1.23D-13 1.00D-09 XBig12= 1.14D-14 1.35D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 10 Test12= 1.23D-13 1.00D-09 XBig12= 3.54D-15 2.01D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 11 Test12= 1.23D-13 1.00D-09 XBig12= 7.21D-15 4.43D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 12 Test12= 1.23D-13 1.00D-09 XBig12= 2.32D-15 1.81D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 13 Test12= 1.23D-13 1.00D-09 XBig12= 4.54D-16 1.19D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 14 Test12= 1.23D-13 1.00D-09 XBig12= 6.10D-16 1.26D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1512 with   201 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      347.62 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">378.755 24.861 367.983 -9.003 -28.202 296.119</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">375.618 26.679 436.254 -8.466 -35.381 376.162</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="66">C H H C H O C H H H C N N B H C C H C H C H C H H H C H H H C C C C C C H C H C C H C H H H H C C C C C C H C H C C H C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="66">13 1 1 13 1 17 13 1 1 1 13 14 14 11 1 13 13 1 13 1 13 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-0.03288 0.00920 0.00319 0.27250 -0.00465 0.04079 0.01108 0.00100 -0.00044 0.00165 -0.00386 0.00223 0.00227 0.05144 0.00047 -0.00004 -0.00028 -0.00046 -0.00018 0.00002 -0.00008 0.00003 0.00012 -0.00001 -0.00003 -0.00001 -0.00010 0.00001 0.00008 0.00006 0.00041 -0.00001 -0.00001 0.00035 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-36.96717 41.11897 14.25819 306.34613 -20.77419 -24.72880 12.45699 4.47094 -1.95466 7.36581 -4.33526 0.72066 0.73193 73.78166 2.11356 -0.04654 -0.31642 -2.06613 -0.19926 0.08621 -0.08977 0.14886 0.13350 -0.03916 -0.11982 -0.04690 -0.10906 0.02650 0.34842 0.26036 0.46606 -0.01484 -0.00650 0.39207 0.02210 0.03235 0.00927 -0.02918 -0.06237 -0.00840 -0.01144 -0.00046 0.01637 0.00979 0.00334 0.00653 -0.00073 0.06803 -0.00725 0.01394 0.03005 -0.00748 -0.01053 -0.00383 0.01441 0.07183 0.01922 0.00815 0.00257 -0.01927 -0.00751 -0.00546 -0.00432 0.00457 -0.07632 -0.05222</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-13.19080 14.67227 5.08768 109.31192 -7.41275 -8.82385 4.44496 1.59534 -0.69747 2.62831 -1.54693 0.25715 0.26117 26.32713 0.75417 -0.01661 -0.11291 -0.73725 -0.07110 0.03076 -0.03203 0.05312 0.04764 -0.01397 -0.04275 -0.01674 -0.03892 0.00946 0.12432 0.09290 0.16630 -0.00530 -0.00232 0.13990 0.00789 0.01154 0.00331 -0.01041 -0.02225 -0.00300 -0.00408 -0.00016 0.00584 0.00349 0.00119 0.00233 -0.00026 0.02428 -0.00259 0.00498 0.01072 -0.00267 -0.00376 -0.00137 0.00514 0.02563 0.00686 0.00291 0.00092 -0.00688 -0.00268 -0.00195 -0.00154 0.00163 -0.02723 -0.01863</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-12.33092 13.71581 4.75602 102.18607 -6.92952 -8.24864 4.15521 1.49134 -0.65200 2.45697 -1.44609 0.24038 0.24415 24.61091 0.70501 -0.01552 -0.10555 -0.68919 -0.06647 0.02876 -0.02994 0.04965 0.04453 -0.01306 -0.03997 -0.01564 -0.03638 0.00884 0.11622 0.08685 0.15546 -0.00495 -0.00217 0.13078 0.00737 0.01079 0.00309 -0.00973 -0.02080 -0.00280 -0.00382 -0.00015 0.00546 0.00327 0.00112 0.00218 -0.00024 0.02269 -0.00242 0.00465 0.01003 -0.00250 -0.00351 -0.00128 0.00481 0.02396 0.00641 0.00272 0.00086 -0.00643 -0.00251 -0.00182 -0.00144 0.00152 -0.02546 -0.01742</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="66">-0.001985 -0.005611 -0.007704 0.579060 0.026931 0.316281 -0.014219 -0.003289 -0.004019 -0.005767 -0.001932 0.001141 -0.000477 0.008796 -0.003192 -0.000721 -0.000814 0.008645 0.001472 0.003334 -0.001262 -0.001559 -0.000553 -0.000540 -0.001007 -0.000592 0.001082 0.001390 0.002621 0.000000 0.000860 0.000558 0.000366 0.000784 0.000297 0.000233 0.000298 0.000295 0.001296 0.000200 0.000212 0.000153 0.000209 0.000211 0.000142 0.000151 0.000123 -0.000516 -0.000178 -0.000288 0.000181 0.000030 -0.000141 -0.000329 0.001121 -0.001529 0.000230 -0.000048 -0.000113 0.000571 0.002537 0.000179 0.000002 0.000553 -0.000384 -0.000709</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="66">0.024315 0.012830 -0.002254 -0.243275 0.024204 -0.228692 0.002181 0.001687 -0.003586 0.003100 0.000941 0.006100 0.005122 0.013241 0.005110 0.000475 0.000950 -0.002191 -0.000944 -0.001392 0.002597 0.003875 0.001257 0.001159 0.002113 0.001120 -0.002036 -0.001349 -0.005370 -0.001431 -0.000570 -0.000198 -0.000442 -0.000062 -0.000091 -0.000218 -0.000515 0.000121 -0.000074 -0.000017 -0.000140 -0.000190 0.000050 0.000206 -0.000014 -0.000088 0.000066 0.001126 0.000651 0.000629 0.000584 0.000190 0.000358 0.000659 -0.001036 0.003170 -0.000182 0.000176 0.000257 -0.000473 -0.002531 -0.000123 0.000093 -0.000533 -0.000208 0.000619</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="66">-0.022331 -0.007218 0.009958 -0.335784 -0.051135 -0.087589 0.012038 0.001602 0.007604 0.002667 0.000991 -0.007242 -0.004645 -0.022037 -0.001918 0.000246 -0.000136 -0.006454 -0.000528 -0.001942 -0.001336 -0.002316 -0.000704 -0.000618 -0.001106 -0.000528 0.000954 -0.000041 0.002749 0.001431 -0.000290 -0.000359 0.000076 -0.000722 -0.000206 -0.000015 0.000217 -0.000416 -0.001223 -0.000184 -0.000071 0.000038 -0.000260 -0.000416 -0.000128 -0.000062 -0.000189 -0.000609 -0.000474 -0.000342 -0.000766 -0.000220 -0.000217 -0.000330 -0.000085 -0.001641 -0.000048 -0.000128 -0.000144 -0.000098 -0.000007 -0.000056 -0.000094 -0.000020 0.000592 0.000089</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="66">0.029813 -0.009032 0.003232 0.511861 -0.039529 0.147941 -0.002082 0.007890 0.001516 -0.002397 0.001162 0.011471 0.011910 0.034265 0.003511 0.001574 0.000735 0.004388 0.001489 0.002017 -0.000655 -0.001606 0.000185 -0.000256 0.000201 0.000147 0.000227 -0.000454 -0.000784 0.000166 0.000677 0.000699 0.000340 0.001088 0.000347 0.000158 0.000136 0.000673 0.001751 0.000339 0.000276 0.000103 0.000349 0.000643 0.000210 0.000158 0.000282 -0.000813 -0.001144 -0.000395 -0.002438 -0.000639 -0.000325 -0.000244 -0.001435 -0.004792 -0.000532 -0.000395 -0.000217 -0.000601 -0.001040 -0.000323 -0.000280 -0.000271 0.000533 -0.000020</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="66">0.003243 0.002264 -0.004229 0.431559 -0.000878 0.352047 0.000217 -0.006768 -0.002827 0.002668 -0.000464 -0.003071 -0.002911 0.009017 -0.000062 0.000272 0.000245 -0.001615 0.002321 0.001816 -0.000148 -0.000046 -0.000720 0.000049 -0.000131 0.000024 0.002772 0.002025 0.006984 0.002077 0.001017 0.000496 0.000758 0.000378 0.000247 0.000363 0.000807 0.000065 0.000403 0.000155 0.000311 0.000312 0.000037 -0.000099 0.000098 0.000182 0.000013 -0.000389 -0.000664 -0.000099 -0.001859 -0.000488 -0.000170 -0.000068 -0.002037 -0.002786 -0.000487 -0.000197 -0.000089 -0.001012 -0.003642 -0.000372 -0.000187 -0.000814 0.000773 -0.000046</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="66">-0.002716 -0.006286 -0.011849 0.204404 0.029072 0.070672 -0.016439 -0.008187 -0.004719 -0.008971 0.001289 -0.001100 -0.003929 0.009077 -0.004241 0.000896 0.001592 -0.001252 0.000916 0.000602 0.000955 0.000501 -0.000132 -0.000168 -0.000111 0.000305 -0.000174 -0.000349 -0.000622 0.000182 0.000501 0.000209 0.000149 0.000278 0.000179 0.000167 0.000121 -0.000019 0.000149 0.000063 0.000087 0.000084 0.000062 -0.000103 0.000065 0.000086 0.000011 0.000743 0.000948 0.000382 0.001951 0.000509 0.000282 0.000251 0.001193 0.004193 0.000366 0.000298 0.000188 0.000448 0.000802 0.000238 0.000219 0.000199 0.000848 0.001056</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">-0.5564 0.3691 0.7444 0.6266 -0.4019 0.6677 0.5457 0.838 -0.0077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0261 -0.0177 0.0438</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.503 -2.369 5.871</vector3>
                     <vector3 dictRef="g:coupling.g">-1.25 -0.845 2.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.168 -0.79 1.958</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7619 0.4424 0.4731 -0.5363 0.0213 0.8437 -0.3632 0.8966 -0.2534</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0088 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.042 -4.704 9.745</vector3>
                     <vector3 dictRef="g:coupling.g">-1.799 -1.678 3.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.682 -1.569 3.251</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4727 0.7965 0.3769 0.8583 0.3192 0.4019 -0.1998 -0.5135 0.8345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0085 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.218 -4.526 9.743</vector3>
                     <vector3 dictRef="g:coupling.g">-1.862 -1.615 3.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.74 -1.51 3.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3511 -0.0435 0.9353 -0.3949 0.9126 -0.1057 0.849 0.4065 0.3376</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5073 -0.4884 0.9957</vector3>
                     <vector3 dictRef="g:coupling.mhz">-68.071 -65.541 133.613</vector3>
                     <vector3 dictRef="g:coupling.g">-24.29 -23.387 47.676</vector3>
                     <vector3 dictRef="g:coupling.ten">-22.706 -21.862 44.568</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">-0.1563 -0.3756 0.9135 0.7195 0.5904 0.3659 -0.6767 0.7144 0.178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0629 -0.006 0.0689</vector3>
                     <vector3 dictRef="g:coupling.mhz">-33.582 -3.175 36.757</vector3>
                     <vector3 dictRef="g:coupling.g">-11.983 -1.133 13.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.202 -1.059 12.261</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">-0.5289 0.3479 0.7741 0.0115 0.915 -0.4033 0.8486 0.2044 0.4879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2963 -0.258 0.5543</vector3>
                     <vector3 dictRef="g:coupling.mhz">21.443 18.667 -40.11</vector3>
                     <vector3 dictRef="g:coupling.g">7.651 6.661 -14.312</vector3>
                     <vector3 dictRef="g:coupling.ten">7.153 6.227 -13.379</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9501 0.2693 0.1574 -0.3098 0.755 0.578 0.0368 -0.5979 0.8007</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.0096 0.0243</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.982 -1.282 3.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.707 -0.457 1.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.661 -0.427 1.089</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">0.8504 -0.504 0.1513 0.2095 0.5881 0.7812 0.4827 0.6326 -0.6057</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0064 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.892 -3.402 8.295</vector3>
                     <vector3 dictRef="g:coupling.g">-1.746 -1.214 2.96</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.632 -1.135 2.767</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4663 0.8598 0.2082 0.8567 0.3802 0.3485 -0.2204 -0.3409 0.9139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0045 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.962 -2.399 5.36</vector3>
                     <vector3 dictRef="g:coupling.g">-1.057 -0.856 1.913</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.988 -0.8 1.788</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">0.8866 -0.1767 -0.4274 0.4209 0.6913 0.5873 -0.1917 0.7006 -0.6873</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.006 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.508 -3.191 6.699</vector3>
                     <vector3 dictRef="g:coupling.g">-1.252 -1.139 2.391</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.17 -1.064 2.235</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">0.8862 -0.3867 0.2552 -0.4454 -0.5594 0.6991 0.1275 0.7332 0.668</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 3.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.345 0.034 0.311</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 0.012 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 0.011 0.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6372 -0.4216 0.6451 -0.4438 0.4837 0.7544 0.6301 0.767 -0.1211</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0061 0.0157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.369 -0.237 0.605</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.085 0.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.079 0.202</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.7787 -0.6263 -0.0368 0.1741 0.1595 0.9717 0.6027 0.7631 -0.2333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0058 0.0157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.383 -0.224 0.607</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.08 0.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.128 -0.075 0.202</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.3341 0.0774 0.9393 -0.6596 0.6927 -0.2917 0.6733 0.717 0.1804</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 -0.0232 0.0477</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.194 -3.973 8.167</vector3>
                     <vector3 dictRef="g:coupling.g">-1.497 -1.418 2.914</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.399 -1.325 2.724</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.7075 -0.4546 -0.541 0.6496 0.1169 0.7512 0.2783 0.883 -0.378</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0026 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.882 -1.404 4.286</vector3>
                     <vector3 dictRef="g:coupling.g">-1.028 -0.501 1.529</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.961 -0.468 1.43</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">0.7906 -0.5934 0.151 -0.383 -0.2869 0.8781 0.4777 0.752 0.4541</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -2.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.022 0.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.008 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.007 0.09</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">0.4697 -0.5915 0.6553 0.8511 0.1062 -0.5142 0.2345 0.7993 0.5533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.117 0.304</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.042 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.039 0.101</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0367 0.2288 0.9728 -0.3536 0.9134 -0.2015 0.9347 0.3365 -0.1144</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0036 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.633 -1.928 5.561</vector3>
                     <vector3 dictRef="g:coupling.g">-1.296 -0.688 1.984</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.212 -0.643 1.855</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">-0.5764 0.1039 0.8106 -0.2344 0.9292 -0.2858 0.7829 0.3547 0.5112</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.277 -0.215 0.491</vector3>
                     <vector3 dictRef="g:coupling.g">-0.099 -0.077 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.092 -0.072 0.164</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">-0.314 0.0563 0.9477 -0.2968 0.9424 -0.1543 0.9018 0.3297 0.2792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0021 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.338 -1.134 2.472</vector3>
                     <vector3 dictRef="g:coupling.g">-0.477 -0.405 0.882</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.446 -0.378 0.825</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">-0.0143 -0.2263 0.9739 0.9873 0.1511 0.0496 -0.1584 0.9623 0.2213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.209 -0.184 0.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.066 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.061 0.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2014 -0.1296 0.9709 0.9438 0.2394 0.2278 -0.262 0.9622 0.0741</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.002 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.266 -1.055 2.321</vector3>
                     <vector3 dictRef="g:coupling.g">-0.452 -0.377 0.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.422 -0.352 0.774</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">0.6705 -0.01 0.7418 0.728 -0.1842 -0.6604 0.1432 0.9828 -0.1163</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 1.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.182 0.007 0.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 0.003 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 0.002 0.058</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">-0.3538 0.0367 0.9346 0.9237 0.1704 0.343 -0.1467 0.9847 -0.0942</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.343 -0.304 0.647</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.108 0.231</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.101 0.216</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">0.5737 -0.0072 0.8191 0.8165 -0.0746 -0.5725 0.0653 0.9972 -0.0369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.638 -0.498 1.136</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 -0.178 0.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 -0.166 0.379</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">0.9923 -0.0979 0.0755 -0.0912 -0.168 0.9816 0.0834 0.9809 0.1757</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.323 -0.311 0.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.111 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.104 0.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3728 0.8496 0.3732 -0.5909 -0.5275 0.6104 0.7155 0.007 0.6986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.297 -0.212 0.509</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.076 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.071 0.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4969 0.3659 0.7869 0.3147 0.921 -0.2295 0.8087 -0.1335 0.5728</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.791 -0.756 1.547</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.27 0.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.264 -0.252 0.516</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">0.1189 0.9926 -0.026 -0.7014 0.1025 0.7053 0.7027 -0.0657 0.7084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0043 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.907 -2.287 5.194</vector3>
                     <vector3 dictRef="g:coupling.g">-1.037 -0.816 1.853</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.97 -0.763 1.732</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">0.7261 -0.4877 -0.4847 0.3692 0.8712 -0.3236 0.5801 0.056 0.8126</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.799 -0.762 1.561</vector3>
                     <vector3 dictRef="g:coupling.g">-0.285 -0.272 0.557</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.254 0.521</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1757 -0.6442 0.7444 -0.5643 0.6855 0.4601 0.8066 0.3393 0.484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.106 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.038 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.035 0.079</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">-0.5756 0.6456 0.5019 0.0226 -0.6009 0.799 0.8174 0.4712 0.3313</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.088 -0.067 0.156</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.024 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.023 0.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.587 0.6456 0.4886 0.281 0.7284 -0.6249 0.7593 0.2295 0.609</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.059 0.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.021 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.02 0.048</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">0.1995 -0.5721 0.7956 -0.5536 0.6041 0.5732 0.8085 0.5548 0.1961</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.111 -0.107 0.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.038 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.036 0.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0323 -0.618 0.7855 -0.5952 0.6195 0.5118 0.8029 0.4841 0.3478</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.037 0.082</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.013 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.012 0.027</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">0.2314 0.7129 -0.662 -0.5919 0.6432 0.4858 0.7721 0.2794 0.5708</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.043 -0.032 0.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.011 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.011 0.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6774 -0.3278 -0.6585 0.1499 0.9379 -0.3127 0.7202 0.1131 0.6845</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.295 -0.284 0.579</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.101 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.095 0.193</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.567 0.6236 0.5382 0.3374 -0.4202 0.8424 0.7515 0.6592 0.0278</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.068 -0.051 0.119</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.018 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.017 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4612 0.5411 0.7032 0.3325 -0.6293 0.7024 0.8226 0.5578 0.1103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.732 -0.622 1.354</vector3>
                     <vector3 dictRef="g:coupling.g">-0.261 -0.222 0.483</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.244 -0.207 0.452</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5944 0.625 0.5061 0.1375 -0.5411 0.8297 0.7924 0.5627 0.2357</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.039 -0.027 0.065</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.01 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.009 0.022</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">-0.5993 0.6257 0.4993 -0.0983 -0.6766 0.7298 0.7945 0.3883 0.467</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.026 0.071</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.009 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.009 0.024</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">-0.6578 0.289 0.6956 0.0381 0.9351 -0.3524 0.7523 0.2053 0.6261</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.116 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.041 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.078</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">0.219 -0.4003 0.8898 -0.5906 0.6715 0.4475 0.7767 0.6235 0.0894</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.037 -0.029 0.066</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.01 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.01 0.022</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">-0.5538 0.6398 0.5329 0.4448 -0.3137 0.8389 0.7039 0.7016 -0.1108</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.233 -0.23 0.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.082 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.077 0.154</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">-0.5892 0.5991 0.5421 0.1462 -0.5808 0.8008 0.7946 0.5511 0.2547</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</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">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.599 -0.5905 -0.5408 -0.056 -0.7046 0.7074 0.7988 0.3934 0.4551</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.091 -0.087 0.177</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.031 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.029 0.059</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">-0.129 0.0985 0.9867 -0.6581 0.7359 -0.1595 0.7418 0.6699 0.0301</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.101 -0.101 0.202</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.036 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.034 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6306 -0.0307 0.7755 0.6835 0.4954 -0.5361 -0.3678 0.8681 0.3334</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.107 0.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.038 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.036 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2235 -0.3614 0.9052 0.8245 0.5654 0.0222 -0.5199 0.7414 0.4243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.132 0.268</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.047 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.044 0.089</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">-0.4378 -0.4242 0.7927 0.8389 0.1243 0.5299 -0.3233 0.897 0.3015</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 -0.055 0.121</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.02 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.018 0.04</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">0.4949 -0.1637 0.8534 0.6288 0.7453 -0.2217 -0.5997 0.6463 0.4718</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.298 -0.275 0.573</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.098 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.092 0.191</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5604 -0.0778 0.8246 0.5793 0.7483 -0.3231 -0.5919 0.6587 0.4644</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.07 0.151</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.025 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.023 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5355 -0.0876 0.84 0.731 0.5461 -0.4091 -0.4228 0.8332 0.3565</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.048 -0.039 0.086</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.013 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6397 -0.0345 0.7679 0.7355 0.3176 -0.5984 -0.2232 0.9476 0.2285</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.212 -0.203 0.415</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.072 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.068 0.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0795 0.8658 -0.4941 0.6738 0.3186 0.6667 0.7346 -0.3859 -0.558</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.211 0.459</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.075 0.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.07 0.153</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">0.8776 0.4067 0.2537 -0.0136 -0.5079 0.8613 -0.4791 0.7594 0.4402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0041 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.43 -2.171 4.602</vector3>
                     <vector3 dictRef="g:coupling.g">-0.867 -0.775 1.642</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.811 -0.724 1.535</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4925 0.8576 -0.1481 0.5158 -0.1505 0.8434 0.701 -0.4918 -0.5165</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.055 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.02 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.018 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6787 0.6725 -0.2952 0.4984 -0.1265 0.8577 -0.5394 0.7292 0.4211</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.047 -0.038 0.086</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.013 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3942 -0.1765 0.9019 0.8298 0.4902 -0.2667 -0.395 0.8536 0.3396</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.117 -0.113 0.23</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.04 0.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.038 0.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5458 -0.1226 0.8289 0.3524 0.9311 -0.0942 0.7602 -0.3435 -0.5514</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.111 -0.1 0.212</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.036 0.075</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.033 0.071</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">-0.0374 0.9452 -0.3243 0.5939 0.282 0.7535 0.8037 -0.1645 -0.5719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0026 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.475 -1.375 2.85</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.491 1.017</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.459 0.951</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">0.04 0.7807 -0.6237 0.6958 0.4262 0.5781 0.7171 -0.4571 -0.5261</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.176 -0.175 0.351</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.062 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.058 0.117</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">0.3888 -0.2555 0.8852 0.7169 0.6874 -0.1165 -0.5787 0.6799 0.4504</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.126 0.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.045 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.042 0.085</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">-0.2557 0.7484 -0.612 0.5417 0.6352 0.5505 0.8007 -0.1907 -0.5678</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.322 -0.316 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.113 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.105 0.213</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">0.856 -0.487 -0.1733 0.2846 0.7238 -0.6285 0.4315 0.4887 0.7583</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.45 -0.392 0.842</vector3>
                     <vector3 dictRef="g:coupling.g">-0.161 -0.14 0.301</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.15 -0.131 0.281</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>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT73163.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-13T13:49:50.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="120">-19.27028 -14.51493 -14.51426 -10.35856 -10.35667 -10.35240 -10.34287 -10.34183 -10.34098 -10.32014 -10.31927 -10.31550 -10.31494 -10.31426 -10.31394 -10.31120 -10.31113 -10.31105 -10.31027 -10.31019 -10.30952 -10.30916 -10.30660 -10.30606 -10.30560 -10.30513 -10.30358 -10.30194 -10.30103 -10.30059 -10.29770 -10.29715 -10.24368 -6.76947 -1.14983 -1.14090 -1.04064 -0.97933 -0.97479 -0.93193 -0.92328 -0.91065 -0.88347 -0.87046 -0.85259 -0.84652 -0.83855 -0.83735 -0.83159 -0.80995 -0.80852 -0.77204 -0.75455 -0.74747 -0.72736 -0.71804 -0.70668 -0.70655 -0.70532 -0.69590 -0.67545 -0.65996 -0.65528 -0.63069 -0.60926 -0.60898 -0.59626 -0.59518 -0.59381 -0.58872 -0.58151 -0.57570 -0.56713 -0.55904 -0.55135 -0.54865 -0.54472 -0.54071 -0.53787 -0.52827 -0.52140 -0.51783 -0.51691 -0.51216 -0.51069 -0.50865 -0.50112 -0.49227 -0.48979 -0.48556 -0.48423 -0.47091 -0.46831 -0.46743 -0.45928 -0.45604 -0.45454 -0.45173 -0.44775 -0.44446 -0.42521 -0.42266 -0.42252 -0.42138 -0.41715 -0.41546 -0.41011 -0.39788 -0.38418 -0.37358 -0.36911 -0.36037 -0.35826 -0.33353 -0.32559 -0.32512 -0.31671 -0.29610 -0.29508 -0.21281</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="516">0.01230 0.01396 0.04416 0.04453 0.07908 0.08960 0.09226 0.09413 0.13106 0.14110 0.14289 0.15177 0.15366 0.15771 0.16015 0.16589 0.16809 0.17172 0.18035 0.18543 0.18854 0.19091 0.19805 0.19919 0.20228 0.20612 0.20867 0.21058 0.21825 0.22382 0.22739 0.22769 0.22975 0.23613 0.24060 0.24477 0.25010 0.25316 0.25523 0.25814 0.25859 0.26251 0.27283 0.27976 0.28201 0.28826 0.29746 0.30107 0.30463 0.31115 0.31419 0.32222 0.32710 0.33136 0.34105 0.34362 0.35113 0.35551 0.35663 0.36211 0.37181 0.37296 0.37729 0.37749 0.38222 0.38797 0.39776 0.40880 0.40934 0.41336 0.41458 0.41650 0.42408 0.43131 0.43908 0.44386 0.45000 0.45706 0.46176 0.46943 0.47425 0.47709 0.48445 0.48835 0.49197 0.49571 0.49985 0.50338 0.50917 0.51825 0.52091 0.52543 0.53504 0.53806 0.54107 0.54215 0.54481 0.55352 0.55663 0.55874 0.55924 0.56312 0.56367 0.56697 0.57340 0.57600 0.57670 0.58028 0.58539 0.58786 0.59277 0.59659 0.60128 0.60983 0.61430 0.61989 0.62621 0.63126 0.63825 0.64011 0.64180 0.64848 0.65325 0.65808 0.66067 0.66690 0.67299 0.67887 0.68052 0.68736 0.69195 0.69843 0.70252 0.70669 0.71233 0.71880 0.72248 0.72763 0.72959 0.73303 0.73411 0.73449 0.73707 0.73877 0.74223 0.74457 0.74756 0.75316 0.75324 0.75492 0.76080 0.76220 0.76621 0.76799 0.77447 0.77892 0.77963 0.78538 0.78727 0.78801 0.79128 0.79549 0.80033 0.80147 0.80447 0.80687 0.80969 0.81360 0.81672 0.81972 0.82448 0.83154 0.83256 0.83744 0.84247 0.84688 0.85031 0.85812 0.86575 0.86708 0.87101 0.87526 0.87859 0.88568 0.88847 0.89340 0.89719 0.90131 0.90409 0.91099 0.91429 0.91542 0.92073 0.92900 0.94285 0.94828 0.95603 0.96288 0.97236 0.97625 0.98787 0.99199 1.00860 1.01593 1.02391 1.03241 1.03734 1.05498 1.06604 1.07741 1.08713 1.09059 1.09837 1.10315 1.10789 1.12296 1.15203 1.16198 1.16606 1.17227 1.18079 1.19114 1.20110 1.20681 1.21780 1.22942 1.23551 1.23968 1.24909 1.25610 1.26645 1.27545 1.28037 1.28673 1.28897 1.29880 1.30718 1.31077 1.31907 1.32070 1.32674 1.32944 1.34055 1.34463 1.34802 1.34912 1.35771 1.36291 1.36552 1.37129 1.37966 1.38829 1.39415 1.39614 1.40713 1.40823 1.41818 1.42034 1.43164 1.43364 1.44148 1.44503 1.44766 1.46316 1.48212 1.50497 1.51271 1.52362 1.55194 1.56248 1.56917 1.57586 1.58699 1.59288 1.59606 1.60765 1.61882 1.62164 1.62815 1.63007 1.64133 1.64193 1.65582 1.66468 1.67072 1.69563 1.70623 1.72258 1.72393 1.72761 1.74014 1.74418 1.74804 1.75583 1.76525 1.76973 1.77377 1.78396 1.78927 1.79289 1.79526 1.80010 1.80508 1.80822 1.81057 1.81539 1.81786 1.81947 1.82284 1.82567 1.83451 1.83962 1.84520 1.84748 1.85128 1.85404 1.85693 1.86356 1.86582 1.86742 1.87100 1.87395 1.87738 1.88446 1.88705 1.88974 1.89102 1.89641 1.90599 1.90833 1.91440 1.91527 1.92335 1.92410 1.92882 1.94307 1.94576 1.95050 1.95476 1.96359 1.96834 1.97067 1.97487 1.98196 1.98543 1.99120 1.99526 2.00865 2.01077 2.02385 2.02606 2.02692 2.02931 2.03050 2.03337 2.03788 2.04154 2.04231 2.05495 2.05723 2.06226 2.07216 2.08034 2.08173 2.09621 2.10419 2.10733 2.11167 2.11243 2.11745 2.12380 2.12931 2.14600 2.15284 2.15988 2.17239 2.17955 2.18572 2.19432 2.19454 2.20141 2.20558 2.21200 2.21765 2.22308 2.22375 2.22837 2.23419 2.24231 2.24310 2.24864 2.25455 2.26382 2.28403 2.29277 2.30081 2.30325 2.31091 2.31352 2.32549 2.33206 2.33507 2.34180 2.35158 2.35482 2.35913 2.37262 2.37752 2.38325 2.38430 2.39767 2.40314 2.41321 2.41860 2.42548 2.43407 2.44709 2.44938 2.46799 2.47076 2.47405 2.47442 2.48784 2.49596 2.51171 2.51952 2.52549 2.53099 2.54053 2.54286 2.54740 2.56555 2.56778 2.57977 2.58570 2.59891 2.60034 2.60869 2.61813 2.62875 2.65033 2.65277 2.65622 2.66418 2.67382 2.67746 2.69302 2.71123 2.71702 2.72036 2.72658 2.73000 2.74009 2.74986 2.75372 2.75576 2.75820 2.76530 2.80176 2.82506 2.82714 2.82963 2.83256 2.83628 2.83875 2.84640 2.85903 2.86469 2.88463 2.89112 2.90166 2.90573 2.91101 2.92491 2.93022 2.93791 2.96388 2.97551 2.99196 2.99371 3.00442 3.00968 3.01374 3.02679 3.03132 3.04166 3.04821 3.06046 3.06626 3.06936 3.08235 3.10201 3.11166 3.11853 3.13223 3.15059 3.17035 3.17700 3.18609 3.20478 3.20982 3.23516 3.25135 3.26651 3.28109 3.33333 3.34281 3.45624 3.46223 3.47752 3.60877 3.62211 3.62546 3.63855 3.73545 3.74151</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="119">-19.26750 -14.51480 -14.51413 -10.35864 -10.35667 -10.35241 -10.34279 -10.34182 -10.34098 -10.32014 -10.31926 -10.31550 -10.31494 -10.31426 -10.31394 -10.31121 -10.31105 -10.31027 -10.31019 -10.30951 -10.30916 -10.30660 -10.30606 -10.30560 -10.30513 -10.30359 -10.30194 -10.30102 -10.30059 -10.29978 -10.29770 -10.29714 -10.24411 -6.76839 -1.14963 -1.13188 -1.04042 -0.97933 -0.97478 -0.93191 -0.92327 -0.91063 -0.88344 -0.87035 -0.85249 -0.84649 -0.83855 -0.83734 -0.81984 -0.80992 -0.80851 -0.77197 -0.75146 -0.74717 -0.72733 -0.71802 -0.70666 -0.70653 -0.70531 -0.69529 -0.67355 -0.65862 -0.64424 -0.63032 -0.60909 -0.60894 -0.59615 -0.59517 -0.59375 -0.58869 -0.58114 -0.56899 -0.56613 -0.55330 -0.54963 -0.54772 -0.54072 -0.53932 -0.53687 -0.52357 -0.52134 -0.51743 -0.51675 -0.51193 -0.51061 -0.50857 -0.50105 -0.49225 -0.48976 -0.48553 -0.48413 -0.47077 -0.46814 -0.46734 -0.45911 -0.45588 -0.45208 -0.45152 -0.44396 -0.43839 -0.42509 -0.42256 -0.42142 -0.42040 -0.41556 -0.40993 -0.40202 -0.38920 -0.38342 -0.37129 -0.36899 -0.35968 -0.35038 -0.33105 -0.32557 -0.32507 -0.31124 -0.29600 -0.29505</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="517">0.01232 0.01392 0.04407 0.04453 0.06529 0.08566 0.08965 0.09269 0.09546 0.13113 0.14109 0.14313 0.15175 0.15399 0.15809 0.16031 0.16597 0.16824 0.17222 0.18066 0.18582 0.18962 0.19118 0.19868 0.19951 0.20327 0.20682 0.21008 0.21153 0.21873 0.22557 0.22769 0.22853 0.23029 0.23631 0.24086 0.24559 0.25178 0.25460 0.25638 0.25853 0.25903 0.26329 0.27323 0.28034 0.28249 0.28864 0.29869 0.30141 0.30492 0.31148 0.31467 0.32227 0.32727 0.33167 0.34221 0.34567 0.35154 0.35565 0.35706 0.36252 0.37206 0.37394 0.37805 0.37878 0.38556 0.38985 0.40024 0.41000 0.41044 0.41482 0.41525 0.41686 0.42418 0.43150 0.43934 0.44436 0.45030 0.45749 0.46286 0.47035 0.47442 0.47912 0.48655 0.48854 0.49285 0.49625 0.50059 0.50372 0.51011 0.51908 0.52123 0.52707 0.53618 0.53866 0.54183 0.54278 0.54654 0.55436 0.55764 0.55930 0.56271 0.56343 0.56422 0.56725 0.57457 0.57640 0.57872 0.58195 0.58729 0.58836 0.59339 0.59674 0.60279 0.61443 0.61576 0.62143 0.62695 0.63204 0.63856 0.64163 0.64201 0.64984 0.65466 0.65945 0.66748 0.67018 0.67505 0.68019 0.68116 0.68926 0.69390 0.69890 0.70340 0.70944 0.71387 0.72171 0.72352 0.72819 0.72978 0.73339 0.73438 0.73461 0.73787 0.73886 0.74240 0.74564 0.74798 0.75337 0.75440 0.75669 0.76136 0.76261 0.76665 0.76855 0.77512 0.77982 0.78047 0.78605 0.78761 0.78865 0.79187 0.79623 0.80153 0.80203 0.80622 0.80819 0.80982 0.81502 0.81866 0.82039 0.82469 0.83178 0.83305 0.83765 0.84405 0.84734 0.85079 0.85843 0.86620 0.86751 0.87153 0.87649 0.87937 0.88591 0.88927 0.89371 0.89749 0.90152 0.90443 0.91111 0.91559 0.91568 0.92159 0.92952 0.94343 0.94873 0.95682 0.96422 0.97328 0.97670 0.98887 0.99234 1.00890 1.01651 1.02486 1.03266 1.03805 1.05551 1.06639 1.07796 1.08730 1.09153 1.09954 1.10462 1.10914 1.12628 1.15245 1.16489 1.16668 1.17339 1.18090 1.19154 1.20185 1.20720 1.21839 1.22986 1.23582 1.24015 1.24937 1.25693 1.26771 1.27700 1.28093 1.28751 1.28909 1.29950 1.30821 1.31101 1.31998 1.32173 1.32716 1.32962 1.34086 1.34494 1.34811 1.34938 1.35794 1.36340 1.36567 1.37206 1.38085 1.38849 1.39468 1.39722 1.40747 1.40830 1.41901 1.42317 1.43223 1.43412 1.44202 1.44562 1.44867 1.46374 1.48345 1.50597 1.51309 1.52580 1.55324 1.56415 1.57082 1.57809 1.58756 1.59659 1.59832 1.61089 1.61979 1.62305 1.62952 1.63137 1.64193 1.64277 1.65710 1.66573 1.67176 1.69621 1.70656 1.72278 1.72774 1.73085 1.74061 1.74431 1.74834 1.75608 1.76602 1.77048 1.77434 1.78409 1.78938 1.79306 1.79550 1.80013 1.80534 1.80859 1.81071 1.81565 1.81792 1.81988 1.82416 1.82649 1.83544 1.84047 1.84560 1.84754 1.85158 1.85454 1.85899 1.86421 1.86630 1.86746 1.87184 1.87399 1.87774 1.88489 1.88820 1.89041 1.89218 1.89683 1.90635 1.90847 1.91515 1.91561 1.92430 1.92450 1.92949 1.94613 1.94636 1.95100 1.95585 1.96403 1.97040 1.97210 1.97762 1.98433 1.98652 1.99180 1.99564 2.00953 2.01795 2.02471 2.02689 2.02877 2.03009 2.03118 2.03386 2.03814 2.04255 2.05176 2.05722 2.05830 2.06791 2.07339 2.08149 2.08494 2.10121 2.10645 2.10760 2.11237 2.11370 2.11853 2.12466 2.13104 2.14639 2.15359 2.16087 2.17391 2.18069 2.18620 2.19449 2.19758 2.20259 2.20803 2.21248 2.21892 2.22374 2.22492 2.23191 2.23550 2.24287 2.24662 2.25101 2.25514 2.28249 2.28635 2.29383 2.30183 2.30384 2.31156 2.31408 2.32635 2.33212 2.33516 2.34286 2.35230 2.35596 2.35935 2.37268 2.37783 2.38344 2.38434 2.39909 2.40334 2.41554 2.41941 2.42662 2.43505 2.44783 2.45058 2.46829 2.47148 2.47420 2.47564 2.48915 2.49605 2.51192 2.51958 2.52556 2.53190 2.54087 2.54319 2.54762 2.56644 2.56879 2.58015 2.58586 2.59927 2.60066 2.60980 2.61887 2.63056 2.65072 2.65292 2.65687 2.66515 2.67434 2.67753 2.69361 2.71135 2.71712 2.72045 2.72679 2.73429 2.74195 2.75128 2.75391 2.75615 2.75939 2.76780 2.80189 2.82521 2.82718 2.82964 2.83319 2.83649 2.83903 2.84687 2.85911 2.86482 2.88802 2.89268 2.90224 2.90789 2.91198 2.92569 2.93208 2.93821 2.96549 2.97820 2.99350 2.99916 3.00462 3.00979 3.01419 3.02692 3.03143 3.04189 3.05059 3.06334 3.06789 3.07054 3.08351 3.10242 3.11205 3.11893 3.13269 3.15246 3.17119 3.17721 3.19420 3.20491 3.20990 3.23522 3.25140 3.27174 3.28536 3.33336 3.34289 3.45639 3.46256 3.48437 3.60881 3.62212 3.62582 3.64503 3.73545 3.74153</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.77182686e-02 -5.10321588e-01 -1.96838584e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.78755187e+02 2.48609610e+01 3.67982983e+02 -9.00287969e+00 -2.82018912e+01 2.96118605e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">28.279936</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">12.004289</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.301030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.693147</scalar>
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                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.371788e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.570295</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.733834</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.253701e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.404321</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.049080</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1213 -1.2971 -5.0031</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1700</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-190.5087 -183.3256 -206.8049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8617 0.1089 -9.3287</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0377 10.2208 -13.2585 0.8617 0.1089 -9.3287</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.8799 19.7317 -51.5091 19.0327 -38.3376 -87.2074 -15.3994 -10.6578 -14.4260 14.7592</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14544.1308 -4473.5487 -2541.0154 325.1241 -95.0344 12.4732 -69.0657 84.5366 -87.4563 -3066.1405 -2803.6921 -1207.1236 -24.6847 -88.7904 -13.7361</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a63"
                        x3="5.9704"
                        y3="-2.752473"
                        z3="-1.844109">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a64"
                        x3="6.137347"
                        y3="1.995705"
                        z3="-1.582152">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a65"
                        x3="-1.232856"
                        y3="-0.014267"
                        z3="-2.255858">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a66"
                        x3="0.949782"
                        y3="-1.602275"
                        z3="-1.57948">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a66" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a56" order="S"/>
                  <bond atomRefs2="a52 a57" order="S"/>
                  <bond atomRefs2="a52 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
               </bondArray>
               <formula concise="C30H32BN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.1447999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C30H32BN2O/c1-22(26-16-8-12-24-10-4-6-14-28(24)26)32-19-20-33(30(32)31-18-21-34-3)23(2)27-17-9-13-25-11-5-7-15-29(25)27/h4-17,19-23H,18,31H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,27,7,60,43,55,38,53,36,57,40,58,41,51,34,50,33,1,17,16,4,21,19,52,35,48,31,49,32,11,14,12,13,6/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)(32,33)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.4/rA:66nCHHC3HOCHHHC3NNB4HC3C3HCHCHCHHHCHHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3HC3HC3C3HC3HHHHHH/rB:s1;s1;s1;s4;s4;s6;s7;s7;s7;;s11;s11;s1s11;s14;s13;s12s16;s14;s13;s19;s12;s21;s21;s23;s23;s23;s19;s27;s27;s27;s19;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35s36;s36;s38s40;s38;s40;s41;s43;s21;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52s53;s53;s55s57;s55;s57;s58;s60;s16;s17;/rC:.9546,1.8227,2.7655;1.9385,1.3193,2.7015;.8152,2.0671,3.8309;1.0159,3.093,2.011;.3077,3.9109,2.2244;1.3676,2.9801,.6893;1.6407,4.186,.0354;2.501,4.7068,.4922;1.8711,3.9529,-1.0133;.7713,4.8714,.064;-.2233,.2589,.8448;.6365,-.6565,.3393;-1.0401,.5771,-.1843;-.2847,.7932,2.3729;-.2385,-.2013,3.0997;-.6904,-.1223,-1.3219;.3645,-.9032,-.9906;-1.3636,1.3606,2.5458;-2.1612,1.5286,-.1341;-2.3337,1.6993,.9358;1.6128,-1.4188,1.1374;1.9373,-.7361,1.9344;.9044,-2.6026,1.7896;1.5983,-3.1658,2.4289;.0857,-2.2261,2.4158;.4803,-3.2828,1.0361;-1.736,2.8552,-.7476;-2.5467,3.5932,-.6737;-.8621,3.2236,-.1981;-1.4487,2.7502,-1.8048;-3.3976,.8784,-.7359;-4.0049,-.2403,-.0671;-3.9275,1.318,-1.9277;-3.5449,-.7363,1.187;-5.1232,-.884,-.6764;-5.0479,.6868,-2.5209;-3.4817,2.1709,-2.4415;-4.1494,-1.8171,1.7835;-2.7115,-.2574,1.7027;-5.7234,-2.0003,-.0333;-5.6268,-.3951,-1.9138;-5.4398,1.0665,-3.4666;-5.2463,-2.4625,1.1679;-3.7795,-2.174,2.747;-6.5777,-2.4839,-.5137;-6.4863,-.8948,-2.3674;-5.7157,-3.3209,1.6532;2.8268,-1.7805,.2902;3.692,-.7468,-.2106;3.1206,-3.0945,.0001;3.4612,.636,.0302;4.8358,-1.1128,-.9825;4.2518,-3.4537,-.772;2.4788,-3.8935,.3714;4.323,1.592,-.4512;2.5873,.9735,.5842;5.7055,-.0993,-1.4684;5.0919,-2.4855,-1.2514;4.4476,-4.5083,-.9762;5.4598,1.2257,-1.2069;4.1196,2.6439,-.2425;6.5788,-.3966,-2.0546;5.9704,-2.7525,-1.8441;6.1373,1.9957,-1.5822;-1.2329,-.0143,-2.2559;.9498,-1.6023,-1.5795;</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=B10_OMe.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="66">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="66">12 1 1 12 1 16 12 1 1 1 12 14 14 11 1 12 12 1 12 1 12 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="66">12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="66">0 1 1 0 1 0 0 1 1 1 0 2 2 3 1 0 0 1 0 1 0 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="66">3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "B10_OMe.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">1704</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">1502</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1502</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2278</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1704</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">119</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3486.9797376908</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">66</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">-0.0684697285</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">C30H32BN2O(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">0.2080493 0.0801147 0.0702125</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= 1659 1654 1654 1658 1659 MxSgAt= 66 MxSgA2= 66.</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">-1371.36674040615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.70592100639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339180600247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05577119924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349850192844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05616991621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000398716974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05626290014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092983929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05628142416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018524017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05628240429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000980131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05628265059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05628269856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05628270564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05628270718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05628270728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05628270729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.05628270735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1372.05628271</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">0.7543</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.364251804551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.015844230521e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.935222949986e+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=  1567020298 LenY=  1564114978</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">0.7543</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="66">C H H C H O C H H H C N N B H C C H C H C H C H H H C H H H C C C C C C H C H C C H C H H H H C C C C C C H C H C C H C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="66">13 1 1 13 1 17 13 1 1 1 13 14 14 11 1 13 13 1 13 1 13 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-0.02460 0.00970 0.00347 0.14213 -0.00428 0.01679 0.00986 0.00089 -0.00041 0.00149 -0.00274 0.00101 0.00108 0.04061 0.00073 -0.00011 -0.00023 -0.00049 -0.00010 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00005 0.00006 0.00031 -0.00000 0.00001 0.00026 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-27.65812 43.34851 15.52106 159.78578 -19.14853 -10.17699 11.08420 4.00033 -1.81797 6.66111 -3.08196 0.32489 0.34828 58.24674 3.26628 -0.12104 -0.25807 -2.21019 -0.11613 0.07340 0.01094 0.14412 0.02790 -0.04577 -0.13507 -0.04798 0.02458 0.01076 0.24298 0.25141 0.35335 -0.00264 0.01429 0.29240 0.01456 0.02406 0.01014 -0.01832 -0.07764 -0.00083 -0.00116 0.00004 0.00822 0.00824 0.00338 0.00640 0.00006 0.04812 0.00238 0.00930 0.03597 -0.00290 -0.00492 -0.00344 0.00215 0.04220 0.00899 0.00207 0.00260 -0.00990 -0.01211 -0.00604 -0.00479 0.00886 -0.06967 -0.05390</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-9.86911 15.46783 5.53830 57.01554 -6.83267 -3.63140 3.95512 1.42742 -0.64870 2.37685 -1.09972 0.11593 0.12427 20.78389 1.16549 -0.04319 -0.09209 -0.78865 -0.04144 0.02619 0.00390 0.05142 0.00995 -0.01633 -0.04820 -0.01712 0.00877 0.00384 0.08670 0.08971 0.12609 -0.00094 0.00510 0.10433 0.00520 0.00858 0.00362 -0.00654 -0.02770 -0.00030 -0.00041 0.00001 0.00293 0.00294 0.00121 0.00228 0.00002 0.01717 0.00085 0.00332 0.01283 -0.00103 -0.00176 -0.00123 0.00077 0.01506 0.00321 0.00074 0.00093 -0.00353 -0.00432 -0.00215 -0.00171 0.00316 -0.02486 -0.01923</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="66">-9.22576 14.45951 5.17727 53.29880 -6.38726 -3.39468 3.69729 1.33437 -0.60641 2.22191 -1.02803 0.10837 0.11617 19.42902 1.08951 -0.04037 -0.08608 -0.73724 -0.03874 0.02448 0.00365 0.04807 0.00931 -0.01527 -0.04505 -0.01600 0.00820 0.00359 0.08105 0.08386 0.11787 -0.00088 0.00477 0.09753 0.00486 0.00802 0.00338 -0.00611 -0.02590 -0.00028 -0.00039 0.00001 0.00274 0.00275 0.00113 0.00213 0.00002 0.01605 0.00079 0.00310 0.01200 -0.00097 -0.00164 -0.00115 0.00072 0.01408 0.00300 0.00069 0.00087 -0.00330 -0.00404 -0.00201 -0.00160 0.00296 -0.02324 -0.01798</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="66">-0.001312 -0.005819 -0.007514 0.601217 0.026045 0.335747 -0.014092 -0.003424 -0.003959 -0.005703 -0.001967 0.001463 -0.000483 0.008510 -0.003136 -0.000768 -0.000798 0.008761 0.001394 0.003272 -0.001259 -0.001524 -0.000497 -0.000530 -0.001016 -0.000587 0.001079 0.001381 0.002649 -0.000006 0.000856 0.000548 0.000368 0.000797 0.000295 0.000229 0.000296 0.000293 0.001307 0.000200 0.000211 0.000152 0.000210 0.000212 0.000142 0.000150 0.000123 -0.000515 -0.000167 -0.000279 0.000228 0.000030 -0.000139 -0.000327 0.001120 -0.001495 0.000228 -0.000047 -0.000112 0.000570 0.002546 0.000179 0.000002 0.000550 -0.000378 -0.000704</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="66">0.025294 0.012314 -0.002602 -0.251340 0.025574 -0.243939 0.002113 0.001630 -0.003496 0.003030 0.000685 0.006005 0.005501 0.014229 0.004965 0.000460 0.000927 -0.002223 -0.000922 -0.001353 0.002594 0.003795 0.001177 0.001148 0.002147 0.001109 -0.002097 -0.001345 -0.005366 -0.001444 -0.000571 -0.000201 -0.000443 -0.000066 -0.000089 -0.000216 -0.000516 0.000122 -0.000084 -0.000017 -0.000140 -0.000190 0.000050 0.000206 -0.000014 -0.000088 0.000067 0.001114 0.000638 0.000615 0.000579 0.000190 0.000356 0.000653 -0.001015 0.003116 -0.000187 0.000170 0.000254 -0.000463 -0.002505 -0.000123 0.000091 -0.000528 -0.000197 0.000623</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="66">-0.023983 -0.006495 0.010117 -0.349878 -0.051620 -0.091807 0.011979 0.001794 0.007455 0.002673 0.001282 -0.007468 -0.005017 -0.022739 -0.001828 0.000308 -0.000128 -0.006537 -0.000472 -0.001919 -0.001335 -0.002271 -0.000680 -0.000618 -0.001131 -0.000523 0.001018 -0.000037 0.002717 0.001450 -0.000286 -0.000347 0.000074 -0.000731 -0.000205 -0.000014 0.000220 -0.000414 -0.001223 -0.000183 -0.000071 0.000039 -0.000260 -0.000418 -0.000128 -0.000062 -0.000190 -0.000599 -0.000472 -0.000336 -0.000807 -0.000220 -0.000217 -0.000326 -0.000105 -0.001621 -0.000041 -0.000123 -0.000143 -0.000107 -0.000040 -0.000056 -0.000094 -0.000022 0.000575 0.000081</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="66">0.031794 -0.009649 0.002694 0.534973 -0.035032 0.152638 -0.002631 0.007662 0.001616 -0.002306 0.000894 0.011957 0.012637 0.035439 0.003526 0.001475 0.000718 0.004316 0.001476 0.002039 -0.000645 -0.001609 0.000170 -0.000265 0.000153 0.000141 0.000213 -0.000463 -0.000844 0.000164 0.000690 0.000705 0.000343 0.001109 0.000348 0.000160 0.000139 0.000674 0.001743 0.000340 0.000278 0.000103 0.000349 0.000646 0.000211 0.000159 0.000283 -0.000806 -0.001137 -0.000390 -0.002426 -0.000633 -0.000324 -0.000244 -0.001417 -0.004724 -0.000532 -0.000394 -0.000216 -0.000598 -0.001039 -0.000321 -0.000279 -0.000269 0.000540 -0.000016</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="66">0.004143 0.002136 -0.004181 0.446817 0.000713 0.371208 0.000717 -0.006866 -0.002859 0.002586 -0.000648 -0.003406 -0.003323 0.009376 0.000208 0.000279 0.000207 -0.001528 0.002305 0.001835 -0.000149 -0.000060 -0.000831 0.000044 -0.000144 0.000020 0.002797 0.002045 0.006804 0.002073 0.001029 0.000500 0.000768 0.000397 0.000248 0.000365 0.000809 0.000070 0.000426 0.000156 0.000314 0.000313 0.000037 -0.000098 0.000098 0.000183 0.000013 -0.000394 -0.000650 -0.000090 -0.001816 -0.000486 -0.000173 -0.000070 -0.001973 -0.002727 -0.000470 -0.000190 -0.000089 -0.001006 -0.003576 -0.000368 -0.000185 -0.000806 0.000752 -0.000053</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="66">-0.001837 -0.005957 -0.011798 0.212400 0.030493 0.072572 -0.016122 -0.007905 -0.004666 -0.008906 0.001108 -0.001409 -0.004389 0.009815 -0.004035 0.000911 0.001564 -0.001180 0.000950 0.000629 0.000973 0.000516 -0.000122 -0.000164 -0.000078 0.000312 -0.000142 -0.000348 -0.000491 0.000192 0.000512 0.000209 0.000147 0.000291 0.000183 0.000173 0.000124 -0.000023 0.000146 0.000063 0.000085 0.000085 0.000063 -0.000103 0.000066 0.000086 0.000012 0.000733 0.000927 0.000380 0.001900 0.000503 0.000279 0.000249 0.001199 0.004070 0.000358 0.000291 0.000186 0.000446 0.000805 0.000236 0.000217 0.000199 0.000851 0.001037</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">-0.5415 0.3509 0.764 0.6318 -0.4296 0.6451 0.5546 0.832 0.0109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0278 -0.0187 0.0465</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.726 -2.51 6.235</vector3>
                     <vector3 dictRef="g:coupling.g">-1.329 -0.895 2.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.243 -0.837 2.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8818 0.431 0.1913 -0.2775 0.1463 0.9495 -0.3812 0.8904 -0.2487</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0101 -0.008 0.0181</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.373 -4.288 9.662</vector3>
                     <vector3 dictRef="g:coupling.g">-1.917 -1.53 3.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.792 -1.43 3.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1363 0.8633 0.486 0.9722 0.0223 0.2331 -0.1904 -0.5042 0.8423</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0085 0.0181</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.159 -4.511 9.67</vector3>
                     <vector3 dictRef="g:coupling.g">-1.841 -1.61 3.451</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.721 -1.505 3.226</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3593 -0.0216 0.933 -0.3882 0.9126 -0.1283 0.8487 0.4083 0.3363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5269 -0.5088 1.0356</vector3>
                     <vector3 dictRef="g:coupling.mhz">-70.7 -68.271 138.972</vector3>
                     <vector3 dictRef="g:coupling.g">-25.228 -24.361 49.589</vector3>
                     <vector3 dictRef="g:coupling.ten">-23.583 -22.773 46.356</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">-0.1514 -0.3708 0.9163 0.7391 0.573 0.354 -0.6563 0.7308 0.1873</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0641 -8.0E-4 0.0649</vector3>
                     <vector3 dictRef="g:coupling.mhz">-34.189 -0.412 34.601</vector3>
                     <vector3 dictRef="g:coupling.g">-12.199 -0.147 12.347</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.404 -0.138 11.542</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">-0.5264 0.3621 0.7693 0.0233 0.9106 -0.4126 0.8499 0.1993 0.4878</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3117 -0.2729 0.5846</vector3>
                     <vector3 dictRef="g:coupling.mhz">22.553 19.748 -42.301</vector3>
                     <vector3 dictRef="g:coupling.g">8.047 7.047 -15.094</vector3>
                     <vector3 dictRef="g:coupling.ten">7.523 6.587 -14.11</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9455 0.2894 0.149 -0.3206 0.749 0.5799 0.0562 -0.596 0.801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.0092 0.024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.984 -1.24 3.224</vector3>
                     <vector3 dictRef="g:coupling.g">-0.708 -0.443 1.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.662 -0.414 1.075</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">0.8633 -0.4591 0.2097 0.1501 0.6303 0.7617 0.4819 0.6261 -0.613</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0061 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.891 -3.254 8.145</vector3>
                     <vector3 dictRef="g:coupling.g">-1.745 -1.161 2.906</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.631 -1.086 2.717</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5183 0.8348 0.1858 0.8244 0.4299 0.3682 -0.2275 -0.344 0.911</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0044 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.955 -2.344 5.299</vector3>
                     <vector3 dictRef="g:coupling.g">-1.054 -0.836 1.891</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.986 -0.782 1.767</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">0.8662 -0.2131 -0.4519 0.4631 0.6818 0.5663 -0.1874 0.6998 -0.6893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0059 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.46 -3.166 6.626</vector3>
                     <vector3 dictRef="g:coupling.g">-1.235 -1.13 2.364</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.154 -1.056 2.21</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">0.9035 -0.3436 0.2561 0.4285 0.7128 -0.5552 0.0082 0.6114 0.7913</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 4.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 0.048 0.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 0.017 0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 0.016 0.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6365 -0.4211 0.6461 -0.4318 0.4996 0.751 0.6391 0.757 -0.1362</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0064 0.0164</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.382 -0.249 0.631</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.089 0.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.083 0.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.7805 -0.6246 -0.0271 0.1729 0.174 0.9694 0.6008 0.7613 -0.2438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.0064 0.0169</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.404 -0.247 0.651</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.088 0.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.082 0.217</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.268 0.001 0.9634 0.6954 -0.6919 0.1941 0.6668 0.7219 0.1847</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0253 -0.0241 0.0495</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.338 -4.133 8.471</vector3>
                     <vector3 dictRef="g:coupling.g">-1.548 -1.475 3.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.447 -1.379 2.826</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.7172 -0.4478 -0.5339 0.638 0.114 0.7615 0.2802 0.8868 -0.3674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0023 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.931 -1.205 4.135</vector3>
                     <vector3 dictRef="g:coupling.g">-1.046 -0.43 1.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.978 -0.402 1.379</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">0.7993 -0.5828 0.1468 -0.3943 -0.3242 0.8599 0.4536 0.7452 0.4889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -2.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.241 -0.022 0.262</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.008 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 -0.007 0.088</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">0.485 -0.5873 0.648 0.8441 0.1206 -0.5224 0.2287 0.8003 0.5543</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.187 -0.111 0.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.039 0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.037 0.099</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.036 0.2152 0.9759 -0.3446 0.9193 -0.19 0.9381 0.3294 -0.1073</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0036 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.657 -1.919 5.576</vector3>
                     <vector3 dictRef="g:coupling.g">-1.305 -0.685 1.99</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.22 -0.64 1.86</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">-0.5792 0.0755 0.8117 -0.253 0.9299 -0.2671 0.7749 0.3601 0.5195</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0016 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.272 -0.214 0.486</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.076 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.071 0.162</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">-0.3158 0.0413 0.9479 -0.3072 0.9408 -0.1433 0.8977 0.3365 0.2844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0021 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.336 -1.128 2.464</vector3>
                     <vector3 dictRef="g:coupling.g">-0.477 -0.403 0.879</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.446 -0.376 0.822</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">-0.0098 -0.2293 0.9733 0.9877 0.1498 0.0452 -0.1562 0.9618 0.225</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.21 -0.183 0.393</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.065 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.061 0.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.192 -0.1324 0.9724 0.9444 0.2445 0.2198 -0.2669 0.9606 0.0781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.002 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.243 -1.043 2.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.443 -0.372 0.816</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.414 -0.348 0.762</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">0.6679 -0.0088 0.7442 0.7266 -0.2087 -0.6546 0.1611 0.9779 -0.1329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 2.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.191 0.027 0.164</vector3>
                     <vector3 dictRef="g:coupling.g">-0.068 0.01 0.059</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 0.009 0.055</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">-0.2716 0.0478 0.9612 0.9502 0.1719 0.2599 -0.1528 0.984 -0.0921</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.341 -0.302 0.643</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.108 0.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.101 0.214</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">0.5638 -0.0064 0.8259 0.8244 -0.0553 -0.5633 0.0493 0.9984 -0.0259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.655 -0.495 1.151</vector3>
                     <vector3 dictRef="g:coupling.g">-0.234 -0.177 0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.219 -0.165 0.384</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">0.9577 -0.1263 0.2584 -0.2761 -0.1523 0.949 0.0805 0.9802 0.1807</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.32 -0.309 0.629</vector3>
                     <vector3 dictRef="g:coupling.g">-0.114 -0.11 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.103 0.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3311 0.8862 0.324 -0.6201 -0.4632 0.6332 0.7112 0.0088 0.7029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.299 -0.217 0.516</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.077 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.072 0.172</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5464 0.1987 0.8136 0.2239 0.9708 -0.0867 0.807 -0.1348 0.5749</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.798 -0.758 1.556</vector3>
                     <vector3 dictRef="g:coupling.g">-0.285 -0.27 0.555</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.266 -0.253 0.519</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">0.1734 0.9811 -0.0853 -0.6879 0.1826 0.7024 0.7047 -0.0632 0.7066</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0041 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.92 -2.174 5.094</vector3>
                     <vector3 dictRef="g:coupling.g">-1.042 -0.776 1.818</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.974 -0.725 1.699</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">0.6871 -0.5729 -0.4469 0.4409 0.8176 -0.3703 0.5775 0.0574 0.8144</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.795 -0.77 1.565</vector3>
                     <vector3 dictRef="g:coupling.g">-0.284 -0.275 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 -0.257 0.522</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1743 -0.6465 0.7427 -0.5691 0.6817 0.4598 0.8036 0.3426 0.4867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.108 0.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.038 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.036 0.079</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">-0.5797 0.6657 0.4699 -0.0012 -0.5773 0.8165 0.8148 0.4728 0.3354</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.089 -0.066 0.156</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.024 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.022 0.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5917 0.6317 0.5007 0.2701 0.7406 -0.6152 0.7595 0.2288 0.6089</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.087 -0.059 0.146</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.021 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.02 0.049</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">0.2076 -0.5876 0.782 -0.5519 0.5897 0.5896 0.8077 0.554 0.2019</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.113 -0.109 0.222</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.039 0.079</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.036 0.074</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0325 -0.6188 0.7849 -0.5989 0.6167 0.511 0.8002 0.4866 0.3505</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.046 -0.037 0.083</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.013 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.012 0.028</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">0.2344 0.7076 -0.6666 -0.5962 0.6463 0.4764 0.7679 0.2857 0.5733</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.044 -0.032 0.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.011 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.011 0.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6753 -0.3498 -0.6493 0.1649 0.9297 -0.3294 0.7189 0.1153 0.6855</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.286 0.581</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.102 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.095 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5653 0.6197 0.5444 0.3414 -0.425 0.8383 0.7509 0.6598 0.0287</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.069 -0.05 0.119</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.018 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.017 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4564 0.5309 0.714 0.3348 -0.641 0.6906 0.8244 0.5543 0.1148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.74 -0.615 1.355</vector3>
                     <vector3 dictRef="g:coupling.g">-0.264 -0.219 0.483</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.247 -0.205 0.452</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5957 0.626 0.5033 0.1351 -0.5396 0.831 0.7918 0.563 0.2368</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.039 -0.027 0.066</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.01 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.009 0.022</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">-0.6002 0.6207 0.5045 -0.0945 -0.6813 0.7259 0.7942 0.388 0.4676</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.046 -0.026 0.071</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.009 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.009 0.024</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">-0.6599 0.2568 0.7061 0.0152 0.9442 -0.3292 0.7512 0.2065 0.627</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.116 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.042 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</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">0.2177 -0.4006 0.89 -0.5913 0.6713 0.4468 0.7765 0.6236 0.0907</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.037 -0.029 0.066</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.01 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.01 0.022</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">-0.5317 0.6232 0.5736 0.4707 -0.3457 0.8118 0.7041 0.7016 -0.1095</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.235 -0.23 0.465</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.082 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.077 0.155</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">-0.5906 0.5992 0.5405 0.1452 -0.5799 0.8017 0.7938 0.552 0.2555</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</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">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6003 -0.5887 -0.5414 -0.0548 -0.7056 0.7065 0.7979 0.3944 0.4558</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.091 -0.087 0.178</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 -0.031 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.029 0.059</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">-0.1556 0.1265 0.9797 -0.6531 0.7309 -0.1981 0.7411 0.6707 0.0311</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.101 0.202</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.036 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.034 0.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6567 -0.0115 0.754 0.6579 0.4974 -0.5654 -0.3686 0.8674 0.3342</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.105 0.233</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.038 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.035 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1153 -0.428 0.8964 0.8446 0.5173 0.1383 -0.5229 0.7411 0.4211</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.134 -0.13 0.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.046 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.043 0.088</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">-0.4567 -0.4283 0.7797 0.8286 0.1142 0.5481 -0.3238 0.8964 0.3028</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 -0.053 0.119</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.019 0.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.018 0.04</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">0.4511 -0.2013 0.8695 0.6558 0.7356 -0.1699 -0.6054 0.6468 0.4639</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.002 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.294 -0.271 0.565</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.097 0.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.091 0.189</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5644 -0.0717 0.8224 0.5746 0.7493 -0.3291 -0.5926 0.6583 0.4641</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.069 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.025 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.023 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5434 -0.0804 0.8356 0.7242 0.5483 -0.4183 -0.4245 0.8324 0.3562</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.048 -0.038 0.086</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.013 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6759 -0.0178 0.7367 0.7017 0.3211 -0.636 -0.2253 0.9469 0.2295</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.2 0.412</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.071 0.147</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.067 0.137</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0683 0.8561 -0.5122 0.6742 0.3389 0.6562 0.7354 -0.3901 -0.5541</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.203 0.451</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.072 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.068 0.15</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">0.8767 0.4096 0.2523 -0.0126 -0.5048 0.8631 -0.4809 0.7599 0.4374</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.004 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.394 -2.114 4.508</vector3>
                     <vector3 dictRef="g:coupling.g">-0.854 -0.754 1.608</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.798 -0.705 1.504</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4948 0.8568 -0.1452 0.5116 -0.1522 0.8456 0.7024 -0.4927 -0.5137</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.052 0.127</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.019 0.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.017 0.042</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6866 0.6708 -0.2804 0.485 -0.1353 0.864 -0.5416 0.7292 0.4182</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.048 -0.037 0.085</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.013 0.03</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.012 0.028</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4141 -0.164 0.8954 0.8193 0.4957 -0.2881 -0.3966 0.8529 0.3396</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.116 -0.113 0.229</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.04 0.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.038 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5445 -0.1206 0.8301 0.3526 0.9309 -0.0959 0.7611 -0.3449 -0.5493</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.099 0.21</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.035 0.075</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.033 0.07</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">-0.0423 0.9409 -0.336 0.5899 0.2949 0.7517 0.8064 -0.1664 -0.5675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0025 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.465 -1.35 2.816</vector3>
                     <vector3 dictRef="g:coupling.g">-0.523 -0.482 1.005</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.489 -0.45 0.939</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">0.1531 0.8395 -0.5213 0.679 0.294 0.6728 0.718 -0.457 -0.525</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.175 -0.173 0.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.062 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.058 0.116</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">0.3988 -0.2446 0.8838 0.7104 0.6918 -0.1291 -0.5798 0.6794 0.4497</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.127 -0.125 0.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.045 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.042 0.084</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">-0.2591 0.7427 -0.6175 0.5393 0.6416 0.5455 0.8013 -0.1917 -0.5667</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.32 -0.312 0.632</vector3>
                     <vector3 dictRef="g:coupling.g">-0.114 -0.111 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.104 0.211</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">0.823 -0.559 -0.1016 0.3711 0.6642 -0.6489 0.4302 0.4964 0.754</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.447 -0.387 0.834</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.138 0.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.129 0.278</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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT62982.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-13T15:19:31.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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size="1384">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
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