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        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
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        convention="convention:compchem"
        id="gaussian.log">
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               </parameter>
               <parameter dictRef="cc:hostname">
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               </parameter>
               <parameter dictRef="cc:jobname">
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               </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">15-Jul-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
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                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
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               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">125</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
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               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:frameworkgroup">
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                  <scalar dataType="xsd:string">UwB97XD</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
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                  <scalar dataType="xsd:string">FOpt</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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                  <scalar dataType="xsd:string">wB97xD/Def2SVP</scalar>
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
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                  <bond atomRefs2="a36 a40" order="S"/>
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                        inline="InChI=1/C24H20BIN2.C6H5/c1-27-14-15-28(24(27)25-26)19-12-13-21-18(16-19)8-5-11-23(21)22-10-4-7-17-6-2-3-9-20(17)22;1-2-4-6-5-3-1/h2-16H,25H2,1H3;1-5H">
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                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=e11_PhI_add2.log</array>
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
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                        <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>
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                        <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="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">12 12 12 12 12 12 1 1 12 12 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 1 1 14 14 11 1 12 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 1 1 2 2 3 1 0 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 10 12 12 13 17 17 18 18 19 19 20 20 21 21 22 22 24 24 26 26 27 29 29 33 34 34 34 35 35 35 36 36 40 41 41 41 43 43 43 49 49 49 50 50 51 51 52 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 6 7 3 8 4 9 5 10 6 11 39 13 17 12 14 13 15 16 18 19 20 21 22 23 24 25 26 27 27 28 29 30 29 31 32 33 58 58 36 37 39 39 40 41 38 40 43 42 47 48 44 45 46 50 54 55 51 56 52 57 53 54 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.3695 1.4189 1.0901 1.4242 1.0912 1.4249 1.4323 1.4205 1.4212 1.3751 1.0924 1.4146 1.3791 1.4923 1.3718 1.0927 1.4143 1.092 1.0923 1.4342 1.3783 1.4234 1.4263 1.415 1.0925 1.3732 1.0914 1.4223 1.4218 1.3712 1.092 1.4155 1.0919 1.3726 1.093 1.0928 1.0921 4.2833 4.1691 1.3544 1.0855 1.3849 1.3946 1.385 1.506 1.0863 1.3766 1.4413 1.18 1.18 2.21 1.0997 1.0972 1.1006 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.3951 1.0998 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 10 10 13 9 9 12 9 9 18 17 17 20 17 17 22 18 18 24 18 18 26 19 19 27 20 20 29 21 21 29 21 21 22 24 24 24 26 26 36 36 37 39 39 40 34 34 38 6 6 34 35 35 36 35 35 35 42 42 47 40 40 40 44 44 45 50 50 54 49 49 51 50 50 52 51 52 52 54 49 49 53 29 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 27 27 27 29 29 29 29 29 34 34 34 35 35 35 36 36 36 39 39 39 40 40 40 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 53 53 53 54 54 54 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 39 39 13 17 17 12 14 14 13 15 15 12 16 16 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 27 28 28 29 30 30 29 31 31 22 32 32 26 33 58 33 58 37 39 39 40 41 41 38 40 40 34 35 35 36 43 43 42 47 48 47 48 48 44 45 46 45 46 46 54 55 55 51 56 56 52 57 57 53 54 58 58 53 59 59 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">120.0857 120.8167 119.0972 121.3813 119.5042 119.1124 118.335 122.4551 119.2092 119.2491 119.4348 121.314 120.8374 119.1594 119.9972 120.0987 119.8847 119.9704 119.368 120.9027 119.7275 120.4085 118.9705 120.621 120.2823 120.2409 119.4752 121.2911 119.0397 119.6646 120.8386 119.6657 119.492 122.4055 119.034 118.5601 121.3165 119.0513 119.629 120.9198 119.1625 119.9177 119.106 119.4124 121.4813 120.1753 119.4845 120.3392 120.4555 119.8177 119.7268 120.9167 118.6296 120.4537 120.5639 118.8385 120.5975 120.0383 119.7715 95.2389 120.1901 98.1146 130.6532 107.4288 121.8467 103.9568 129.36 126.5856 129.9933 107.7845 122.2112 123.7189 126.1374 110.1437 110.6536 123.7397 125.5416 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 110.484 109.0373 110.7625 109.1862 108.0866 109.2562 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 120.0047 120.0113 119.984 120.0 120.008 119.992 151.49 137.7115</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="158">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 5 5 3 3 17 17 3 3 13 13 4 4 14 14 10 10 15 15 9 9 19 19 9 9 18 18 17 17 21 21 17 17 20 20 17 17 23 23 18 18 25 25 18 18 27 27 18 18 26 26 19 19 28 28 20 20 20 30 30 30 21 21 21 31 31 31 24 26 37 37 39 39 36 36 37 37 40 40 41 41 39 39 41 41 39 39 39 40 40 40 34 34 38 38 35 35 35 36 36 36 54 54 55 55 50 50 55 55 49 49 56 56 50 57 51 51 52 52 58 58 52 52 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 29 29 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 40 40 40 40 40 40 49 49 49 49 49 49 49 49 50 50 50 50 51 51 52 52 53 53 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 39 39 39 39 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 58 58 36 36 36 36 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 41 41 40 40 40 40 43 43 43 43 43 43 50 50 50 50 54 54 54 54 51 51 51 51 52 52 53 53 54 54 54 54 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">3 8 3 8 5 39 5 39 4 9 4 9 5 10 5 10 13 17 13 17 6 11 6 11 12 14 12 14 1 39 1 39 34 35 34 35 12 16 12 16 18 19 18 19 13 15 13 15 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 27 28 27 28 29 30 29 30 29 31 29 31 22 32 22 32 21 32 21 32 26 33 58 26 33 58 24 33 58 24 33 58 53 53 38 40 38 40 6 35 6 35 6 34 6 34 36 43 36 43 42 47 48 42 47 48 35 43 35 43 44 45 46 44 45 46 51 56 51 56 53 59 53 59 52 57 52 57 53 53 54 58 49 59 49 59 29 33 29 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">0.1595 179.6345 -179.5839 -0.1088 -0.5977 -178.1261 179.15 1.6216 0.7954 -179.4966 -178.6816 1.0263 -1.3124 179.2055 178.97 -0.5121 -178.8181 0.696 0.8873 -179.5985 0.9092 -178.1998 -179.6187 1.2723 -0.167 179.7766 -179.638 0.3055 0.0537 177.58 179.1553 -3.3184 129.2797 -50.7273 -48.2519 131.7411 -0.5971 -179.813 179.883 0.6671 72.6975 -108.0128 -107.7901 71.4996 0.4748 -179.9899 -179.4678 0.0674 -0.0884 179.1226 -179.6272 -0.4162 0.4224 -179.8086 -178.8685 0.9006 -179.8697 0.7867 -0.5704 -179.9141 -179.5658 0.3083 0.6641 -179.4618 179.6165 -0.5829 -0.6055 179.1951 -0.0974 -179.7494 179.2425 -0.4095 -0.245 179.7395 179.8819 -0.1336 0.1389 -179.864 -179.6574 0.3397 -0.0757 179.9993 179.7199 -0.2051 0.424 -179.6523 -179.9269 -0.0033 -0.2409 179.8949 102.2778 179.7747 -0.0896 -77.7066 0.29 -179.8463 -100.6038 -179.7071 0.1566 79.3991 94.0358 -144.5759 1.6275 -177.1638 178.531 -0.2603 -178.6713 1.3348 -1.4365 178.5696 178.1884 -1.8178 -5.271 174.7228 1.6618 178.8676 -175.0073 2.1985 -29.1098 90.8902 -149.1098 146.7079 -93.2921 26.7079 -0.9122 -178.0566 -179.8178 3.0378 58.5052 178.5066 -61.2338 -124.7084 -4.7071 115.5526 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9846 0.0131 -179.9995 -0.0376 179.9881 179.975 0.0007 -115.7512 -125.0854 64.2362 54.902</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">648</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">613</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1067</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">648</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3316.0252507676</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">F</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 74 out of a maximum of 340</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="171">0.00074 0.00094 0.00408 0.00679 0.00763 0.01009 0.01025 0.01168 0.01582 0.01601 0.01681 0.01717 0.01753 0.01771 0.01780 0.01828 0.01844 0.01889 0.01935 0.01948 0.01981 0.02043 0.02056 0.02063 0.02074 0.02102 0.02118 0.02132 0.02145 0.02150 0.02155 0.02163 0.02176 0.02181 0.02197 0.02214 0.02217 0.02250 0.02270 0.02276 0.02315 0.02346 0.02362 0.02416 0.02442 0.02545 0.02589 0.02870 0.03112 0.03213 0.03561 0.04447 0.05510 0.07193 0.07650 0.07810 0.08919 0.10298 0.11396 0.14137 0.15319 0.15340 0.15748 0.15888 0.15889 0.15955 0.15985 0.15995 0.15997 0.15999 0.15999 0.16000 0.16005 0.16007 0.16013 0.16018 0.16030 0.16044 0.16047 0.16067 0.16100 0.16128 0.16314 0.17890 0.18624 0.19228 0.19928 0.21247 0.21852 0.22027 0.22104 0.22150 0.22265 0.22618 0.22994 0.23427 0.23550 0.23709 0.24085 0.24547 0.24808 0.24989 0.25275 0.25647 0.25865 0.27009 0.27760 0.27985 0.30188 0.30846 0.32657 0.33379 0.33649 0.33671 0.33725 0.33785 0.33884 0.33990 0.34071 0.34478 0.34487 0.34500 0.34522 0.34542 0.34548 0.34581 0.34583 0.34614 0.34674 0.34732 0.34813 0.35137 0.35249 0.35340 0.36169 0.36893 0.37313 0.38929 0.39255 0.39581 0.40240 0.40656 0.41018 0.41761 0.42053 0.42255 0.42350 0.42425 0.42625 0.42753 0.42932 0.43072 0.44321 0.45864 0.46300 0.46533 0.46587 0.47160 0.47853 0.47913 0.48236 0.48650 0.48962 0.49494 0.49797 0.50071 0.50277 0.53320 0.56039 0.57619 3.59459</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.56578964e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="330">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="330">2.58770 2.67106 2.06240 2.68601 2.06095 2.69295 2.70763 2.68233 2.68671 2.59078 2.06381 2.70082 2.60360 2.81844 2.59140 2.06416 2.67576 2.06330 2.06448 2.71251 2.60359 2.68990 2.69494 2.67492 2.06456 2.59586 2.06205 2.68807 2.68743 2.59117 2.06360 2.67476 2.06329 2.59520 2.06546 2.06517 2.06385 5.95050 6.66253 2.56227 2.05073 2.60958 2.55965 2.54984 3.02395 2.05165 2.60405 2.74569 2.28772 2.30107 4.35662 2.07393 2.07140 2.07582 2.63956 2.64158 2.06403 2.64965 2.06613 2.60220 2.06487 2.60346 2.64941 2.06632 2.06572 2.08949 2.10144 2.09099 2.11233 2.08523 2.08504 2.07009 2.13159 2.08138 2.08509 2.08563 2.11237 2.09133 2.08988 2.10156 2.11651 2.05972 2.10689 2.08147 2.09673 2.10484 2.09849 2.07390 2.11073 2.10105 2.09771 2.08422 2.11744 2.07809 2.08742 2.09952 2.09776 2.08588 2.13658 2.07748 2.06913 2.11653 2.07829 2.08824 2.11108 2.08250 2.08960 2.07871 2.08365 2.12082 2.09811 2.08515 2.09988 2.10185 2.08962 2.09169 2.11055 2.07051 2.10211 2.10432 2.07429 2.10456 2.09487 2.09042 1.23649 2.09787 1.71254 2.29098 1.86289 2.12908 1.84131 2.25532 2.18628 2.28277 1.86431 2.13599 2.15495 2.20099 1.92579 1.93043 2.16676 2.18575 1.95841 1.91956 1.83222 1.99791 1.87547 1.86987 1.92532 1.89681 1.90966 1.91598 1.89886 1.91724 2.10403 2.08941 2.08974 2.10067 2.09909 2.08342 2.03162 2.10645 2.14496 2.19834 2.03392 2.12890 2.12033 2.09777 2.09598 2.08944 2.42225 2.40215 -0.01225 -3.11653 3.07533 -0.02895 -0.03506 3.09450 -3.12297 0.00659 0.04736 -3.07691 -3.13154 0.02737 -0.03684 3.11917 3.08795 -0.03923 -3.11506 0.04423 0.04396 -3.07994 -0.00841 -3.11929 3.11854 0.00766 0.00771 3.13775 -3.11923 0.01080 0.04499 -3.08424 -3.12753 0.02642 0.87419 -2.20365 -2.27937 0.92597 -0.01751 -3.13558 3.10630 -0.01176 1.23502 -1.89767 -1.88863 1.26186 0.01937 3.13890 -3.11042 0.00911 -0.01456 3.10338 -3.13426 -0.01632 0.04029 -3.10295 -3.11015 0.02980 3.11796 -0.00695 -0.01480 -3.13971 -3.13021 0.00878 0.01302 -3.13117 3.12362 -0.02267 -0.01956 3.11734 -0.00797 -3.13891 3.11685 -0.01409 0.00298 3.13665 -3.13601 -0.00234 0.01055 -3.13698 -3.12624 0.00941 0.00030 -3.13771 3.13708 -0.00093 0.01524 -3.13000 -3.13709 0.00085 -0.01248 3.13683 1.53029 3.13705 0.00317 -1.60337 0.00553 3.13938 -1.26022 -3.13001 0.00383 1.88742 0.37548 2.45326 -0.00161 3.12357 -3.11909 0.00609 -3.09663 -0.00995 0.06634 -3.13017 3.09448 0.00959 -0.02244 -3.10732 -0.00569 3.11319 3.11249 -0.05181 0.28249 2.52786 -1.74908 -2.82997 -0.58461 1.42164 -0.00031 -3.11889 3.12657 0.00799 1.15310 -3.02873 -0.93526 -2.01452 0.08683 2.18031 -0.00141 3.13975 -3.14026 0.00090 0.00013 -3.14096 3.13898 -0.00211 0.00468 -3.11821 -3.13649 0.02381 -0.00737 3.11506 0.00617 -3.12685 -0.00224 3.13885 3.13082 -0.01127 -0.07860 -0.54350 3.07199 2.60709</array>
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                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 10 10 13 9 9 12 9 9 18 17 17 20 17 17 22 18 18 24 18 18 26 19 19 27 20 20 29 21 21 29 21 21 22 24 24 24 26 26 36 36 37 39 39 40 34 34 38 6 6 34 35 35 36 35 35 35 42 42 47 40 40 40 44 44 45 50 50 54 49 49 51 50 50 52 51 52 52 54 49 49 53 29 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 27 27 27 29 29 29 29 29 34 34 34 35 35 35 36 36 36 39 39 39 40 40 40 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 53 53 53 54 54 54 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 39 39 13 17 17 12 14 14 13 15 15 12 16 16 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 27 28 28 29 30 30 29 31 31 22 32 32 26 33 58 33 58 37 39 39 40 41 41 38 40 40 34 35 35 36 43 43 42 47 48 47 48 48 44 45 46 45 46 46 54 55 55 51 56 56 52 57 57 53 54 58 58 53 59 59 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">119.7192 120.4036 119.8051 121.0274 119.4747 119.4637 118.6073 122.131 119.2544 119.4671 119.4979 121.0297 119.8243 119.7415 120.4105 121.2671 118.0133 120.716 119.2597 120.1338 120.5987 120.2348 118.826 120.9359 120.381 120.1901 119.4169 121.3206 119.0656 119.6002 120.2934 120.1925 119.5121 122.4169 119.0309 118.5521 121.2685 119.0773 119.6474 120.9559 119.3187 119.7252 119.1012 119.3844 121.5138 120.2126 119.4702 120.3143 120.4272 119.7262 119.845 120.9257 118.6315 120.4419 120.5687 118.8483 120.5826 120.0274 119.772 70.8459 120.1991 98.1212 131.2633 106.7355 121.9871 105.4992 129.2205 125.2644 130.7929 106.8173 122.3832 123.4693 126.1076 110.3394 110.6055 124.1464 125.2341 112.2086 109.9828 104.9783 114.4717 107.4565 107.1355 110.3129 108.6791 109.4154 109.7776 108.7968 109.8496 120.5521 119.7143 119.7335 120.3597 120.269 119.3713 116.4032 120.6905 122.8971 125.9559 116.535 121.9769 121.4862 120.1931 120.0907 119.7163 138.7849 137.6333</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="157">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="157">6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 5 5 3 3 17 17 3 3 13 13 4 4 14 14 10 10 15 15 9 9 19 19 9 9 18 18 17 17 21 21 17 17 20 20 17 17 23 23 18 18 25 25 18 18 27 27 18 18 26 26 19 19 28 28 20 20 20 30 30 30 21 21 21 31 31 31 24 26 37 37 39 39 36 36 37 37 40 40 41 41 39 39 41 41 39 39 39 40 40 40 34 34 38 38 35 35 35 36 36 36 54 54 55 55 50 50 55 55 49 49 56 56 50 57 51 51 52 52 58 58 52 52 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="157">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 29 29 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 40 40 40 40 40 40 49 49 49 49 49 49 49 49 50 50 50 50 51 51 52 52 53 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 39 39 39 39 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 58 58 36 36 36 36 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 41 41 40 40 40 40 43 43 43 43 43 43 50 50 50 50 54 54 54 54 51 51 51 51 52 52 53 53 54 54 54 54 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">3 8 3 8 5 39 5 39 4 9 4 9 5 10 5 10 13 17 13 17 6 11 6 11 12 14 12 14 1 39 1 39 34 35 34 35 12 16 12 16 18 19 18 19 13 15 13 15 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 27 28 27 28 29 30 29 30 29 31 29 31 22 32 22 32 21 32 21 32 26 33 58 26 33 58 24 33 58 24 33 58 53 53 38 40 38 40 6 35 6 35 6 34 6 34 36 43 36 43 42 47 48 42 47 48 35 43 35 43 44 45 46 44 45 46 51 56 51 56 53 59 53 59 52 57 52 57 53 53 54 58 49 59 49 59 29 33 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">-0.7018 -178.5641 176.2037 -1.6587 -2.0086 177.3017 -178.9327 0.3776 2.7135 -176.2941 -179.4239 1.5685 -2.1105 178.7155 176.9263 -2.2477 -178.48 2.534 2.5186 -176.4675 -0.4818 -178.722 178.6792 0.439 0.4419 179.7798 -178.7189 0.619 2.5775 -176.7142 -179.1943 1.514 50.0874 -126.2599 -130.5984 53.0543 -1.0033 -179.6552 177.9779 -0.674 70.7615 -108.7284 -108.2108 72.2993 1.1096 179.8455 -178.2141 0.5218 -0.8341 177.8107 -179.5797 -0.9349 2.3084 -177.7859 -178.1982 1.7075 178.6461 -0.3984 -0.8478 -179.8923 -179.3479 0.5033 0.7459 -179.4029 178.97 -1.299 -1.1206 178.6105 -0.4566 -179.8463 178.5825 -0.8072 0.1706 179.7166 -179.6801 -0.1341 0.6047 -179.7358 -179.1204 0.5391 0.0172 -179.7775 179.7416 -0.0531 0.8733 -179.3356 -179.7422 0.0489 -0.7148 179.7272 87.6791 179.7397 0.1817 -91.8664 0.3169 179.873 -72.2055 -179.3365 0.2196 108.1412 21.5135 140.5615 -0.0925 178.9672 -178.7107 0.349 -177.4236 -0.5703 3.801 -179.3457 177.3004 0.5496 -1.2857 -178.0365 -0.3259 178.3728 178.3326 -2.9688 16.1857 144.8356 -100.2149 -162.1455 -33.4956 81.4539 -0.0176 -178.699 179.1395 0.458 66.0678 -173.5336 -53.5864 -115.4235 4.9751 124.9223 -0.0807 179.8945 -179.9235 0.0517 0.0076 -179.9635 179.8504 -0.1207 0.268 -178.6603 -179.7074 1.3643 -0.4225 178.4799 0.3533 -179.1553 -0.1282 179.843 179.383 -0.6458 -4.5034 -31.1401 176.0121</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="157">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0448505289</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">C30H25BIN2(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="0.397212"
                                 y3="-1.416129"
                                 z3="-1.056892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.727182"
                                 y3="-1.195019"
                                 z3="-0.816692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.523603"
                                 y3="-2.148574"
                                 z3="-0.120452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.906987"
                                 y3="-3.358354"
                                 z3="0.311351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.523379"
                                 y3="-3.560122"
                                 z3="0.060623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.217439"
                                 y3="-2.613277"
                                 z3="-0.606981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.202225"
                                 y3="-0.682906"
                                 z3="-1.596659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.191574"
                                 y3="-0.273813"
                                 z3="-1.172174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.913546"
                                 y3="-1.936397"
                                 z3="0.152436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.68401"
                                 y3="-4.33362"
                                 z3="0.99327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.045464"
                                 y3="-4.475016"
                                 z3="0.418409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.017231"
                                 y3="-4.116291"
                                 z3="1.232039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.630501"
                                 y3="-2.913675"
                                 z3="0.810341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.202578"
                                 y3="-5.257026"
                                 z3="1.3243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.611716"
                                 y3="-4.867579"
                                 z3="1.756099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.689486"
                                 y3="-2.744949"
                                 z3="1.01844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9890 -4.9530 -3.7369</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8870</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-207.3289 -175.0603 -220.5849</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.6169 14.0757 6.6139</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3376 25.9311 -19.5935 15.6169 14.0757 6.6139</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-227.6256 -32.6572 49.5525 -110.5782 -54.8170 -96.3708 -70.5793 -35.4363 11.3801 -43.3243</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16974.8031 -12449.6277 -1676.6231 327.0651 -197.9213 196.7321 77.9806 -243.7491 70.6401 -4616.1732 -3143.9796 -2719.3292 -1.9501 172.8055 100.6617</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">C30H25BIN2(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="0.358657"
                                 y3="0.606234"
                                 z3="-1.385816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.525085"
                                 y3="-0.08084"
                                 z3="-1.17965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.511678"
                                 y3="-1.426434"
                                 z3="-0.721929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.254614"
                                 y3="-2.071329"
                                 z3="-0.535766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.943342"
                                 y3="-1.34576"
                                 z3="-0.766485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.880984"
                                 y3="-0.032588"
                                 z3="-1.155437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.381133"
                                 y3="1.657565"
                                 z3="-1.677879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.479549"
                                 y3="0.42313"
                                 z3="-1.335962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.716699"
                                 y3="-2.1421"
                                 z3="-0.424098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.219666"
                                 y3="-3.42577"
                                 z3="-0.104919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.909215"
                                 y3="-1.829225"
                                 z3="-0.605004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.386809"
                                 y3="-4.103336"
                                 z3="0.13833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.63635"
                                 y3="-3.455031"
                                 z3="-0.01422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.749894"
                                 y3="-3.908195"
                                 z3="0.037758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.359064"
                                 y3="-5.142712"
                                 z3="0.471605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.556784"
                                 y3="-3.995965"
                                 z3="0.217504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.038995"
                                 y3="-1.461385"
                                 z3="-0.536325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.416459"
                                 y3="-0.451893"
                                 z3="0.411737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.903046"
                                 y3="-1.790115"
                                 z3="-1.55788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.588629"
                                 y3="-0.090525"
                                 z3="1.51186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.666629"
                                 y3="0.215287"
                                 z3="0.251387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.151353"
                                 y3="-1.138617"
                                 z3="-1.702591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.607798"
                                 y3="-2.558213"
                                 z3="-2.276528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.973698"
                                 y3="0.889625"
                                 z3="2.393903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.633877"
                                 y3="-0.599915"
                                 z3="1.652093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.032306"
                                 y3="1.231377"
                                 z3="1.177267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.520971"
                                 y3="-0.152598"
                                 z3="-0.824349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.812464"
                                 y3="-1.420695"
                                 z3="-2.524691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.205897"
                                 y3="1.56464"
                                 z3="2.222249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.320909"
                                 y3="1.154049"
                                 z3="3.228212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.990208"
                                 y3="1.740743"
                                 z3="1.044585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.478579"
                                 y3="0.361832"
                                 z3="-0.936829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.49942"
                                 y3="2.345286"
                                 z3="2.927381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.337576"
                                 y3="1.49466"
                                 z3="-2.448636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.061922"
                                 y3="0.888796"
                                 z3="-0.41143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-3.520357"
                                 y3="2.120019"
                                 z3="-2.228629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.671432"
                                 y3="1.50416"
                                 z3="-3.305268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.096329"
                                 y3="2.790386"
                                 z3="-2.859167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a39"
                                 x3="-2.073971"
                                 y3="0.735888"
                                 z3="-1.32536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a40"
                                 x3="-3.947301"
                                 y3="1.736216"
                                 z3="-0.975908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a41"
                                 x3="-3.191742"
                                 y3="0.257839"
                                 z3="1.053387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.137794"
                                 y3="-0.178647"
                                 z3="1.45866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-5.190208"
                                 y3="2.153389"
                                 z3="-0.349629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.983076"
                                 y3="2.755532"
                                 z3="0.544225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.76517"
                                 y3="2.74571"
                                 z3="-1.070801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.765498"
                                 y3="1.265857"
                                 z3="-0.053007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.730085"
                                 y3="1.052579"
                                 z3="1.802588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a48"
                                 x3="-4.630808"
                                 y3="-1.526517"
                                 z3="0.808168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-0.159996"
                                 y3="4.093799"
                                 z3="-0.339351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-0.921559"
                                 y3="3.32149"
                                 z3="0.54076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-0.295168"
                                 y3="2.446753"
                                 z3="1.439899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="1.080722"
                                 y3="2.408578"
                                 z3="1.399135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="1.885637"
                                 y3="3.141532"
                                 z3="0.554787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="1.235195"
                                 y3="4.007441"
                                 z3="-0.335581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.658847"
                                 y3="4.772697"
                                 z3="-1.034494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.01249"
                                 y3="3.393971"
                                 z3="0.535033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.886383"
                                 y3="1.824086"
                                 z3="2.1157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.975148"
                                 y3="3.049888"
                                 z3="0.569019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="1.823833"
                                 y3="4.615777"
                                 z3="-1.027226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a41" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a55" order="S"/>
                           <bond atomRefs2="a49 a54" order="S"/>
                           <bond atomRefs2="a50 a56" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a51 a57" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a53 a58" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a54 a59" order="S"/>
                        </bondArray>
                        <formula concise="C30H25BIN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">526.0498699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H20BIN2.C6H5/c1-27-14-15-28(24(27)25-26)19-12-13-21-18(16-19)8-5-11-23(21)22-10-4-7-17-6-2-3-9-20(17)22;1-2-4-6-5-3-1/h2-16H,25H2,1H3;1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,48,40,39;49,50,54,51,53,52/E:;(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:59nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNB4HCHHHHIC3C3C3C2C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s40;s43;s43;s43;s41;s41;;s49;s50;s51;s52;s49s53;s49;s50;s51;s53;s54;/rC:.3587,.6062,-1.3858;1.5251,-.0808,-1.1797;1.5117,-1.4264,-.7219;.2546,-2.0713,-.5358;-.9433,-1.3458,-.7665;-.881,-.0326,-1.1554;.3811,1.6576,-1.6779;2.4795,.4231,-1.336;2.7167,-2.1421,-.4241;.2197,-3.4258,-.1049;-1.9092,-1.8292,-.605;1.3868,-4.1033,.1383;2.6364,-3.455,-.0142;-.7499,-3.9082,.0378;1.3591,-5.1427,.4716;3.5568,-3.996,.2175;4.039,-1.4614,-.5363;4.4165,-.4519,.4117;4.903,-1.7901,-1.5579;3.5886,-.0905,1.5119;5.6666,.2153,.2514;6.1514,-1.1386,-1.7026;4.6078,-2.5582,-2.2765;3.9737,.8896,2.3939;2.6339,-.5999,1.6521;6.0323,1.2314,1.1773;6.521,-.1526,-.8243;6.8125,-1.4207,-2.5247;5.2059,1.5646,2.2222;3.3209,1.154,3.2282;6.9902,1.7407,1.0446;7.4786,.3618,-.9368;5.4994,2.3453,2.9274;-2.3376,1.4947,-2.4486;-3.0619,.8888,-.4114;-3.5204,2.12,-2.2286;-1.6714,1.5042,-3.3053;-4.0963,2.7904,-2.8592;-2.074,.7359,-1.3254;-3.9473,1.7362,-.9759;-3.1917,.2578,1.0534;-2.1378,-.1786,1.4587;-5.1902,2.1534,-.3496;-4.9831,2.7555,.5442;-5.7652,2.7457,-1.0708;-5.7655,1.2659,-.053;-3.7301,1.0526,1.8026;-4.6308,-1.5265,.8082;-.16,4.0938,-.3394;-.9216,3.3215,.5408;-.2952,2.4468,1.4399;1.0807,2.4086,1.3991;1.8856,3.1415,.5548;1.2352,4.0074,-.3356;-.6588,4.7727,-1.0345;-2.0125,3.394,.535;-.8864,1.8241,2.1157;2.9751,3.0499,.569;1.8238,4.6158,-1.0272;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1710132 0.0601746 0.0510174</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 626 625 626 626 626 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 636 636 636 636 636 MxSgAt= 59 MxSgA2= 59.</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">0.7634</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="59">C C C C C C H H C C H C C H H H C C C C C C H C H C C H C H H H H C C C H H N N B H C H H H H I C C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="59">13 13 13 13 13 13 1 1 13 13 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 1 1 14 14 11 1 13 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00009 -0.00000 -0.01467 0.05314 0.01379 0.63287 0.01420 0.05334 0.00138 0.00184 0.00931 0.00931 0.00185</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00227 -0.00290 0.00284 -0.00285 0.00383 -0.00424 -0.00039 0.00082 -0.00289 0.00284 -0.00105 -0.00265 0.00272 -0.00082 0.00070 -0.00074 0.00041 0.00019 -0.00022 -0.00068 -0.00072 -0.00024 -0.00006 0.00102 0.00015 0.00174 0.00023 0.00003 0.00377 -0.00029 -0.00060 -0.00006 0.00200 0.00161 0.01819 -0.00054 -0.00067 -0.00016 0.00241 0.00282 0.20439 -0.01577 -0.00007 0.00257 -0.00004 0.00081 0.39213 -0.00000 -16.48807 59.74247 15.49901 711.46659 15.96764 59.96118 6.17684 8.22309 41.63647 41.63077 8.26676</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00081 -0.00104 0.00101 -0.00102 0.00137 -0.00151 -0.00014 0.00029 -0.00103 0.00101 -0.00037 -0.00094 0.00097 -0.00029 0.00025 -0.00026 0.00015 0.00007 -0.00008 -0.00024 -0.00026 -0.00009 -0.00002 0.00037 0.00005 0.00062 0.00008 0.00001 0.00135 -0.00010 -0.00021 -0.00002 0.00071 0.00058 0.00649 -0.00019 -0.00024 -0.00006 0.00086 0.00101 0.07293 -0.00563 -0.00002 0.00092 -0.00001 0.00029 0.13992 -0.00000 -5.88335 21.31760 5.53043 253.86897 5.69765 21.39564 2.20405 2.93420 14.85693 14.85490 2.94978</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00076 -0.00097 0.00095 -0.00095 0.00128 -0.00141 -0.00013 0.00027 -0.00096 0.00095 -0.00035 -0.00088 0.00091 -0.00027 0.00023 -0.00025 0.00014 0.00006 -0.00007 -0.00023 -0.00024 -0.00008 -0.00002 0.00034 0.00005 0.00058 0.00008 0.00001 0.00126 -0.00010 -0.00020 -0.00002 0.00067 0.00054 0.00607 -0.00018 -0.00022 -0.00005 0.00080 0.00094 0.06818 -0.00526 -0.00002 0.00086 -0.00001 0.00027 0.13080 -0.00000 -5.49983 19.92794 5.16991 237.31971 5.32623 20.00090 2.06037 2.74293 13.88843 13.88653 2.75749</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="59">-0.000422 -0.000078 -0.000035 -0.000107 -0.000213 -0.000358 -0.000764 0.000178 0.000085 -0.000067 -0.000179 -0.000008 0.000040 -0.000075 -0.000008 0.000070 0.000237 0.000441 0.000219 0.000380 0.000623 0.000297 0.000133 0.000552 0.000139 0.000859 0.000466 0.000231 0.000873 0.000278 0.000821 0.000468 0.000830 -0.000257 -0.000542 -0.000219 -0.000189 -0.000145 -0.000423 -0.000320 -0.001089 -0.001090 -0.000128 -0.000076 -0.000068 -0.000081 -0.001917 -0.000173 0.024369 -0.043959 0.044033 -0.517647 0.065896 -0.041836 0.001900 0.002301 0.020363 0.023028 0.004824</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="59">0.001069 0.000632 0.000346 0.000340 0.000468 0.000786 0.001697 0.000492 0.000161 0.000202 0.000372 0.000132 0.000104 0.000188 0.000094 0.000052 0.000047 -0.000069 -0.000003 -0.000046 -0.000234 -0.000089 0.000030 -0.000324 0.000119 -0.000422 -0.000185 -0.000082 -0.000526 -0.000347 -0.000411 -0.000217 -0.000624 0.000494 0.001133 0.000455 0.000373 0.000318 0.000791 0.000655 0.002151 0.001864 0.000510 0.000578 0.000321 0.000451 0.004016 0.000740 0.036935 0.042263 0.067759 0.872432 0.044040 0.039926 0.000633 0.002860 -0.007610 -0.010536 0.000118</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="59">-0.000647 -0.000554 -0.000311 -0.000233 -0.000255 -0.000428 -0.000933 -0.000670 -0.000246 -0.000135 -0.000193 -0.000124 -0.000144 -0.000113 -0.000086 -0.000122 -0.000284 -0.000372 -0.000215 -0.000333 -0.000389 -0.000208 -0.000163 -0.000228 -0.000258 -0.000438 -0.000281 -0.000149 -0.000348 0.000069 -0.000410 -0.000251 -0.000206 -0.000237 -0.000592 -0.000236 -0.000183 -0.000173 -0.000368 -0.000335 -0.001062 -0.000775 -0.000382 -0.000502 -0.000254 -0.000370 -0.002098 -0.000568 -0.061303 0.001696 -0.111792 -0.354784 -0.109936 0.001910 -0.002533 -0.005160 -0.012753 -0.012492 -0.004942</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="59">-0.000637 -0.000732 -0.000438 -0.000270 -0.000211 -0.000258 -0.000823 -0.000994 -0.000361 -0.000183 -0.000113 -0.000177 -0.000234 -0.000127 -0.000132 -0.000193 -0.000413 -0.000520 -0.000305 -0.000618 -0.000395 -0.000253 -0.000245 -0.000585 -0.000560 -0.000294 -0.000263 -0.000183 -0.000358 -0.000521 -0.000094 -0.000160 -0.000106 0.000033 0.000256 0.000147 -0.000020 0.000138 -0.000015 0.000317 0.000656 0.000048 0.000476 0.000707 0.000334 0.000495 0.001171 0.000973 0.000417 0.001142 -0.063777 0.121192 0.061634 0.013856 -0.000143 -0.007620 -0.010750 0.004959 0.007143</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="59">-0.000041 -0.000010 0.000039 0.000039 0.000017 0.000008 -0.000148 -0.000099 0.000054 0.000034 0.000015 0.000044 0.000047 0.000027 0.000036 0.000048 0.000036 0.000158 -0.000036 0.000380 0.000101 -0.000069 -0.000046 0.000693 0.000321 0.000290 -0.000041 -0.000088 0.000660 0.000821 0.000178 -0.000069 0.000821 0.000001 0.000002 0.000015 -0.000002 0.000021 -0.000017 0.000022 -0.000117 -0.000003 0.000028 0.000119 0.000040 -0.000054 0.000001 -0.000374 0.009580 -0.004980 0.012665 -0.009816 0.024227 -0.003910 0.000487 0.000335 0.002856 0.004336 0.001541</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="59">0.000109 0.000016 -0.000058 -0.000082 -0.000066 -0.000025 0.000485 0.000119 -0.000062 -0.000066 -0.000075 -0.000066 -0.000051 -0.000067 -0.000052 -0.000045 -0.000029 -0.000097 0.000026 -0.000271 -0.000038 0.000035 0.000038 -0.000349 -0.000315 -0.000064 0.000016 0.000041 -0.000162 -0.000468 -0.000013 0.000016 -0.000065 0.000063 0.000025 0.000078 0.000063 0.000075 0.000014 0.000044 -0.000608 -0.000958 0.000052 0.000184 0.000069 -0.000090 0.000014 -0.000586 0.006294 0.002621 0.005526 0.089176 0.017690 0.004025 0.000214 -0.000320 -0.000864 0.000655 0.001124</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">0.9337 0.3368 0.1212 -0.0934 -0.0975 0.9908 -0.3456 0.9365 0.0596</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.088 -0.088 0.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.031 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.029 0.059</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">0.0039 -0.0112 0.9999 0.8474 0.5309 0.0026 -0.5309 0.8473 0.0116</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.072 0.146</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.026 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.024 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8366 0.5396 -0.095 0.0398 0.113 0.9928 -0.5464 0.8343 -0.0731</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.043 -0.042 0.086</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.015 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.014 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0929 0.0954 0.9911 0.9015 0.4307 0.043 -0.4227 0.8975 -0.126</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.033 -0.031 0.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.011 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.01 0.021</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">0.9504 0.2823 0.1302 -0.149 0.0459 0.9878 -0.2729 0.9582 -0.0856</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.037 -0.035 0.072</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.012 0.026</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.012 0.024</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1588 -0.0132 0.9872 0.9648 0.2105 0.158 -0.2099 0.9775 -0.0207</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.058 -0.055 0.113</vector3>
                     <vector3 dictRef="g:coupling.g">-0.021 -0.02 0.04</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.019 -0.018 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2088 -0.1101 0.9717 0.9351 0.3135 -0.1654 -0.2864 0.9432 0.1684</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.544 -0.541 1.085</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.193 0.387</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.18 0.362</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0762 -0.1643 0.9835 0.758 0.6312 0.1642 -0.6478 0.758 0.0765</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.364 -0.358 0.722</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.128 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 -0.119 0.241</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">-0.026 0.1242 0.9919 0.7467 0.6622 -0.0634 -0.6647 0.739 -0.11</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.034 -0.032 0.066</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.011 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.011 0.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8925 0.4511 -0.0058 -0.0694 0.15 0.9863 -0.4457 0.8798 -0.1651</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.02 0.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.007 0.015</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.007 0.014</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0369 0.1363 0.99 0.9806 0.1857 -0.0621 -0.1923 0.9731 -0.1268</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.108 -0.108 0.215</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.038 0.077</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.036 0.072</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0787 0.1845 0.9797 0.8311 0.5548 -0.0377 -0.5505 0.8113 -0.197</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.019 -0.017 0.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.006 0.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.006 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7592 0.635 -0.1427 0.0118 0.2058 0.9785 -0.6507 0.7446 -0.1488</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.022 -0.021 0.043</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.007 0.015</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.007 0.014</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0508 0.2288 0.9722 0.9281 0.3486 -0.1305 -0.3687 0.9089 -0.1946</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.068 -0.068 0.135</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.024 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.023 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.152 0.1586 0.9756 0.8196 0.5718 0.0347 -0.5524 0.8049 -0.2169</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.053 -0.053 0.106</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.019 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.018 0.035</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">-0.2593 -0.0341 0.9652 0.6514 0.7316 0.2009 0.713 -0.6809 0.1675</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.071 -0.071 0.142</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.024 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0737 -0.0058 0.9973 0.6196 0.7833 0.0503 0.7815 -0.6216 0.0541</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.038 -0.038 0.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.013 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.013 0.025</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">-0.2145 -0.0509 0.9754 0.5016 0.8512 0.1548 0.8381 -0.5224 0.1571</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.054 -0.053 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.019 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.018 0.036</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2123 -0.4083 0.8878 0.5359 0.7111 0.4551 0.8171 -0.5724 -0.0679</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.029 -0.029 0.058</vector3>
                     <vector3 dictRef="g:coupling.g">-0.01 -0.01 0.021</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.01 -0.01 0.019</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">-0.2608 0.2084 0.9426 0.5856 0.8104 -0.0171 0.7675 -0.5476 0.3334</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 -0.065 0.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.023 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.022 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1154 -0.0451 0.9923 0.355 0.9311 0.0836 0.9277 -0.3619 0.0915</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.054 -0.052 0.106</vector3>
                     <vector3 dictRef="g:coupling.g">-0.019 -0.019 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.018 -0.017 0.035</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">0.0645 -0.1401 0.988 0.4516 0.887 0.0963 0.8899 -0.44 -0.1205</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.029 -0.029 0.058</vector3>
                     <vector3 dictRef="g:coupling.g">-0.01 -0.01 0.021</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.01 -0.01 0.019</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0226 -0.2111 0.9772 0.6362 0.7509 0.1769 0.7712 -0.6257 -0.1174</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.091 -0.09 0.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.032 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.03 0.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3719 0.2902 0.8817 0.4849 0.8707 -0.0821 0.7916 -0.397 0.4645</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.083 0.168</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.03 0.06</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.028 0.056</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.316 0.2058 0.9262 0.6788 0.731 0.0692 0.6628 -0.6506 0.3707</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 0.155</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">-0.1962 0.0593 0.9788 0.2169 0.9761 -0.0157 0.9563 -0.2092 0.2043</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 -0.065 0.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.023 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.022 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0166 -0.2013 0.9794 0.3368 0.9212 0.1951 0.9414 -0.3331 -0.0525</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">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">0.1043 -0.2373 0.9658 0.443 0.8806 0.1686 0.8905 -0.4102 -0.197</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.09 -0.089 0.178</vector3>
                     <vector3 dictRef="g:coupling.g">-0.032 -0.032 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.03 -0.03 0.06</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">-0.3517 0.2008 0.9143 0.2762 0.9555 -0.1036 0.8944 -0.2161 0.3915</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.082 0.168</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.029 0.06</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.027 0.056</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4582 0.4158 0.7856 0.561 0.8208 -0.1073 0.6894 -0.3916 0.6094</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.351 -0.342 0.693</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.122 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.114 0.231</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">-0.1407 -0.0069 0.99 0.0731 0.9972 0.0174 0.9874 -0.0748 0.1398</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.232 -0.223 0.455</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.08 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.074 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0535 -0.1812 0.982 0.2283 0.9596 0.1647 0.9721 -0.2154 -0.0927</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.137 -0.135 0.272</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.048 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.045 0.091</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4614 0.2021 0.8639 0.1533 0.9772 -0.1467 0.8738 -0.0648 0.4819</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.337 0.689</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.12 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.112 0.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9944 -0.0512 0.0926 -0.0965 -0.0802 0.9921 0.0434 0.9955 0.0847</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.035 -0.033 0.067</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.012 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.011 0.022</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">0.1621 -0.0383 0.986 0.9757 -0.1432 -0.1659 0.1475 0.989 0.0141</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.079 -0.078 0.157</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.028 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.026 0.052</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">0.9569 -0.2203 0.189 -0.2076 -0.0645 0.9761 0.2029 0.9733 0.1075</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.034 -0.033 0.066</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.012 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.011 0.022</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">0.2426 -0.1003 0.9649 0.9695 0.061 -0.2374 -0.035 0.9931 0.112</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 0.203</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">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">-0.1279 -0.1123 0.9854 0.9564 -0.2772 0.0925 0.2627 0.9542 0.1429</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.098 0.196</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.035 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.033 0.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9611 0.009 0.2759 -0.2758 -0.0152 0.9611 -0.0128 0.9998 0.0121</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.005 0.011</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.006 -0.005 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9547 -0.2789 -0.1039 0.0871 -0.0718 0.9936 0.2845 0.9576 0.0443</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.016 -0.013 0.029</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.005 0.01</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.005 -0.004 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9802 -0.1961 -0.0283 0.062 0.1677 0.9839 0.1882 0.9661 -0.1765</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.208 -0.201 0.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.072 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.067 0.137</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7669 -0.2085 -0.6069 0.6416 0.2281 0.7323 0.0142 0.951 -0.3087</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.587 -0.574 1.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.209 -0.205 0.414</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.191 0.387</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">-0.2091 0.0549 0.9764 0.8575 -0.4697 0.21 0.4701 0.8811 0.0511</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.052 -0.051 0.103</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 -0.018 0.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.017 -0.017 0.034</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">-0.247 -0.0036 0.969 0.809 -0.5512 0.2042 0.5334 0.8343 0.1391</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.284 -0.281 0.566</vector3>
                     <vector3 dictRef="g:coupling.g">-0.101 -0.1 0.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.094 0.189</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">-0.1711 -0.0184 0.9851 0.8514 -0.5059 0.1384 0.4958 0.8624 0.1022</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.14 -0.139 0.278</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.049 0.099</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.046 0.093</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">0.1182 0.0373 0.9923 0.8515 -0.5179 -0.0819 0.5108 0.8546 -0.093</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.203 -0.201 0.404</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.072 0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.067 0.135</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">0.982 -0.1869 0.0282 -0.0281 0.0032 0.9996 0.1869 0.9824 0.0021</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0021 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.142 -1.12 2.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.407 -0.399 0.807</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.381 -0.373 0.754</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">0.5473 -0.0275 0.8365 0.6632 -0.5954 -0.4535 0.5105 0.803 -0.3077</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.085 0.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.03 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.028 0.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1088 -0.0622 0.9921 0.9905 -0.0914 0.1029 0.0843 0.9939 0.0715</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0627 0.0253 0.0374</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.42 3.398 5.022</vector3>
                     <vector3 dictRef="g:coupling.g">-3.005 1.213 1.792</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.809 1.134 1.675</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">0.994 -0.0163 0.108 -0.1089 -0.0616 0.9921 0.0096 0.998 0.063</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0445 0.0021 0.0424</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.974 0.279 5.695</vector3>
                     <vector3 dictRef="g:coupling.g">-2.132 0.1 2.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.993 0.093 1.9</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">-0.1072 -0.068 0.9919 0.7605 0.637 0.1259 -0.6404 0.7679 -0.0166</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1135 -0.0073 0.1208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.236 -0.978 16.214</vector3>
                     <vector3 dictRef="g:coupling.g">-5.437 -0.349 5.786</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.082 -0.326 5.409</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">0.9905 -0.0921 0.1024 -0.1083 -0.0612 0.9922 0.0851 0.9939 0.0706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5299 -0.3592 0.8891</vector3>
                     <vector3 dictRef="g:coupling.mhz">-71.112 -48.203 119.315</vector3>
                     <vector3 dictRef="g:coupling.g">-25.374 -17.2 42.574</vector3>
                     <vector3 dictRef="g:coupling.ten">-23.72 -16.079 39.799</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">-0.1103 -0.068 0.9916 -0.639 0.769 -0.0183 0.7613 0.6356 0.1283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1138 -0.0076 0.1214</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.277 -1.019 16.296</vector3>
                     <vector3 dictRef="g:coupling.g">-5.451 -0.363 5.815</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.096 -0.34 5.436</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">0.9814 -0.1656 0.0969 -0.109 -0.0656 0.9919 0.1579 0.984 0.0824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0446 0.0021 0.0425</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.98 0.278 5.701</vector3>
                     <vector3 dictRef="g:coupling.g">-2.134 0.099 2.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.995 0.093 1.902</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1094 -0.0704 0.9915 0.0818 0.9935 0.0796 0.9906 -0.0899 0.1029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 6.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.388 0.341 1.048</vector3>
                     <vector3 dictRef="g:coupling.g">-0.495 0.122 0.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.463 0.114 0.35</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1233 -0.0775 0.9893 0.7096 0.6901 0.1425 -0.6937 0.7196 -0.0301</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.005 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.762 -2.69 5.453</vector3>
                     <vector3 dictRef="g:coupling.g">-0.986 -0.96 1.946</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.921 -0.897 1.819</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">-0.0946 -0.0292 0.9951 0.3166 0.9468 0.0579 0.9438 -0.3206 0.0803</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 -0.0113 0.0243</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.936 -6.007 12.943</vector3>
                     <vector3 dictRef="g:coupling.g">-2.475 -2.143 4.618</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.314 -2.004 4.317</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.115 -0.0322 0.9928 -0.1451 0.9893 0.0153 0.9827 0.1423 0.1185</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 -0.0113 0.0243</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.944 -6.004 12.948</vector3>
                     <vector3 dictRef="g:coupling.g">-2.478 -2.142 4.62</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.316 -2.003 4.319</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.17594692e+00 -1.94867536e+00 -1.47022695e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">6 6 6 6 6 6 1 1 6 6 1 6 6 1 1 1 6 6 6 6 6 6 1 6 1 6 6 1 6 1 1 1 1 6 6 6 1 1 7 7 5 1 6 1 1 1 1 53 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003520825 -0.000262673 0.000347859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000982593 0.000777840 0.000418760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001031680 -0.000630475 -0.000576859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144649 -0.000415678 0.000301542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001710578 -0.000956445 -0.000175356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011670617 0.002083418 0.001498731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172273 -0.000721010 0.000106200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139870 -0.000141919 0.000279629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000950373 0.000046015 -0.000105002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000312264 0.000388677 0.000248932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090493 0.000194220 0.000159817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000522578 0.000092147 -0.000036071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000441716 -0.000556789 -0.000242853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096332 -0.000018306 0.000045329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000085684 -0.000072010 -0.000034813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065295 -0.000071312 0.000007192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227698 -0.000341919 -0.000188348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000163779 -0.000075728 0.000241393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162217 0.000117817 0.000040049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055773 0.000015495 -0.000172407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017116 0.000036518 -0.000065693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037703 0.000058125 -0.000118978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066005 0.000027341 -0.000074416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235468 -0.000085055 0.000225467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020158 -0.000122409 0.000182957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015593 0.000020325 -0.000246047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000076350 0.000034942 0.000049546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032287 -0.000002268 0.000040935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000091360 -0.000177104 -0.000045942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009093 -0.000024725 -0.000080788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013084 0.000033683 0.000016437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022436 0.000035267 0.000007424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044930 0.000037859 0.000076704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001576864 -0.001648160 -0.001593892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044029258 0.066006033 -0.028740069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430583 0.000493459 -0.000498980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379500 -0.000158143 -0.000025428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104137 -0.000513507 0.000367301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020774385 -0.026179040 0.006505293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033193105 0.003819520 0.007325617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013967039 -0.019932865 0.008763587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012060566 0.003965786 0.011721946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028032171 0.011501311 -0.022120484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002060706 0.002723385 0.001174995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047645 0.003659825 -0.005476571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010394797 0.012514577 -0.015574031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005518274 -0.014081498 -0.014006565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032861932 -0.042083143 0.049858943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002626104 -0.004584397 -0.000015719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003006852 -0.004700180 0.000002236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016601430 0.018364272 -0.000118652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018724608 -0.033091170 -0.000123488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007192684 0.023478777 0.000013441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002537578 -0.004655705 -0.000102366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002496664 0.004311232 0.000036999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001457561 0.004854669 0.000004072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003479800 -0.001071909 0.000251124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543584 -0.003423786 0.000234494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004846165 0.001106794 0.000004871</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066006033</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010937971</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7631</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7611</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7615</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7615</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</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">-1589.03169350970</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1589.03169540772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001898025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1589.03169553140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1589.03169553639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1589.03169554035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1589.03169554047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1589.03169554061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</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">-1589.03169554</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">0.7618</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.390238532497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.087625691665e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.267747196601e+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=  1572008280 LenY=  1571587728</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">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="59">C C C C C C H H C C H C C H H H C C C C C C H C H C C H C H H H H C C C H H N N B H C H H H H I C C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="59">13 13 13 13 13 13 1 1 13 13 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 1 1 14 14 11 1 13 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00012 -0.00011 0.00012 -0.00008 0.00010 -0.00015 -0.00003 -0.00000 -0.00013 0.00007 -0.00001 -0.00005 0.00012 -0.00000 0.00000 -0.00000 0.00023 -0.00034 -0.00015 0.00233 0.00024 0.00024 0.00000 0.00422 0.00016 0.00039 -0.00019 -0.00002 0.00008 0.00054 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00010 0.00007 0.00017 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.01273 0.06052 0.00900 0.53307 0.00432 0.05732 0.00115 0.00227 0.01059 0.00998 0.00233</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.13906 -0.12611 0.12984 -0.08952 0.10793 -0.16970 -0.14552 -0.01198 -0.14133 0.07595 -0.02840 -0.05749 0.13952 -0.02172 0.01701 -0.02121 0.26047 -0.38073 -0.17072 2.61636 0.27034 0.27419 0.01801 4.74348 0.69484 0.44077 -0.21761 -0.09913 0.08899 2.40803 -0.11111 0.04155 0.06070 -0.01080 0.00567 -0.01446 -0.01154 0.01007 0.03187 0.02266 0.24609 0.04241 0.01690 0.00943 -0.00033 0.00090 0.14424 0.00001 -14.31555 68.03071 10.11741 599.27559 4.85102 64.44016 5.12955 10.13066 47.31568 44.59858 10.41044</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.04962 -0.04500 0.04633 -0.03194 0.03851 -0.06055 -0.05193 -0.00427 -0.05043 0.02710 -0.01014 -0.02052 0.04978 -0.00775 0.00607 -0.00757 0.09294 -0.13586 -0.06092 0.93358 0.09646 0.09784 0.00642 1.69259 0.24794 0.15728 -0.07765 -0.03537 0.03175 0.85925 -0.03965 0.01483 0.02166 -0.00385 0.00202 -0.00516 -0.00412 0.00359 0.01137 0.00809 0.08781 0.01513 0.00603 0.00336 -0.00012 0.00032 0.05147 0.00000 -5.10814 24.27505 3.61014 213.83643 1.73097 22.99385 1.83035 3.61487 16.88341 15.91388 3.71471</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.04639 -0.04206 0.04331 -0.02986 0.03600 -0.05661 -0.04854 -0.00399 -0.04714 0.02533 -0.00947 -0.01918 0.04654 -0.00725 0.00567 -0.00707 0.08688 -0.12700 -0.05695 0.87273 0.09017 0.09146 0.00601 1.58225 0.23177 0.14702 -0.07259 -0.03307 0.02968 0.80323 -0.03706 0.01386 0.02025 -0.00360 0.00189 -0.00482 -0.00385 0.00336 0.01063 0.00756 0.08209 0.01414 0.00564 0.00314 -0.00011 0.00030 0.04811 0.00000 -4.77515 22.69260 3.37481 199.89682 1.61813 21.49492 1.71103 3.37922 15.78281 14.87648 3.47255</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="59">-0.003037 -0.002736 -0.001791 -0.000906 -0.000706 -0.000232 -0.002817 -0.001836 -0.000681 -0.000775 -0.000034 -0.000379 -0.000727 -0.000344 -0.000333 -0.000307 -0.000476 0.001020 0.000062 0.004971 0.000799 -0.000072 -0.000141 0.010460 -0.001628 0.001339 0.000670 0.000128 0.003724 0.004341 0.001581 0.000565 0.002793 0.000165 0.001404 0.000491 -0.000199 0.000308 0.000469 0.001075 0.001692 0.001826 0.000919 0.001249 0.000603 0.000716 0.002011 0.000451 0.024303 -0.020390 0.104291 -0.234428 0.009902 -0.030277 0.001470 0.009894 0.020955 0.009686 -0.002796</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="59">-0.001464 0.000441 0.001779 0.001648 0.000645 0.000054 -0.002886 -0.000851 0.001530 0.000978 0.000471 0.001064 0.000977 0.000759 0.000668 0.000727 0.001064 0.000032 0.000015 0.001209 -0.000089 0.000123 0.000155 -0.003374 0.006762 -0.000740 -0.000445 -0.000146 -0.001921 -0.004783 -0.000743 -0.000345 -0.001541 -0.000883 -0.000724 -0.000738 -0.000739 -0.000460 -0.000634 -0.000723 -0.000516 0.000193 -0.000515 -0.000638 -0.000371 -0.000368 -0.000867 -0.000031 -0.015175 0.011156 -0.055620 0.117213 -0.017582 0.015683 -0.000938 -0.004858 -0.010674 -0.006230 0.000647</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="59">0.004501 0.002295 0.000012 -0.000742 0.000061 0.000178 0.005703 0.002687 -0.000850 -0.000203 -0.000437 -0.000685 -0.000250 -0.000415 -0.000335 -0.000420 -0.000588 -0.001052 -0.000077 -0.006180 -0.000710 -0.000051 -0.000015 -0.007086 -0.005134 -0.000599 -0.000225 0.000017 -0.001803 0.000442 -0.000838 -0.000220 -0.001253 0.000717 -0.000680 0.000247 0.000938 0.000153 0.000165 -0.000352 -0.001175 -0.002020 -0.000404 -0.000612 -0.000232 -0.000348 -0.001144 -0.000419 -0.009127 0.009234 -0.048671 0.117215 0.007679 0.014593 -0.000533 -0.005036 -0.010281 -0.003455 0.002149</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="59">0.001000 -0.000587 -0.000261 0.000642 0.001245 0.001509 0.000640 -0.001393 -0.000820 0.000329 0.000999 -0.000015 -0.000385 0.000427 -0.000012 -0.000449 -0.001862 -0.002076 -0.000523 -0.009913 -0.001732 -0.001198 -0.000407 -0.009114 -0.005070 -0.001475 -0.000270 -0.000368 -0.000186 -0.005266 -0.000022 -0.000312 0.000288 0.000237 0.001020 -0.000027 0.000146 -0.000067 0.001144 0.000342 0.001441 0.002766 0.000081 -0.000086 -0.000051 0.000187 0.000835 0.000601 -0.006403 -0.027390 -0.024868 -0.415727 0.023494 -0.020950 -0.000027 -0.002892 0.005502 0.010314 0.003639</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="59">0.002150 -0.000584 -0.000120 0.000368 0.000852 0.001865 0.002189 -0.002190 -0.000358 0.000097 0.000541 0.000015 -0.000105 0.000106 0.000001 -0.000101 -0.000403 -0.001505 -0.000607 0.002368 -0.000307 0.000116 -0.000349 0.001751 -0.000377 0.000552 -0.000831 -0.000411 0.000437 0.007027 -0.000163 -0.000438 0.001343 0.001304 0.001297 0.000974 0.000946 0.000670 0.001913 0.001013 0.000437 0.000289 0.000448 0.000279 0.000381 0.000261 -0.000157 0.000144 0.001526 0.030659 0.018221 0.429629 -0.034505 0.024080 -0.000218 0.002096 -0.007166 -0.013081 -0.004095</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="59">0.003949 0.003994 0.002530 0.001294 0.001594 0.001915 0.001818 0.003093 0.001092 0.000709 0.000714 0.000257 0.000716 0.000334 0.000167 0.000278 0.000296 0.001222 0.000695 -0.001263 -0.000813 -0.000591 0.000489 0.000292 -0.000133 -0.001758 0.000643 0.000235 -0.000286 -0.003536 -0.000059 0.000162 0.000069 0.000389 0.000494 0.000026 0.000277 -0.000049 0.001200 0.000199 0.000165 0.000189 0.000029 -0.000025 -0.000021 0.000038 -0.000100 0.000097 -0.044583 -0.012553 -0.055731 -0.502842 -0.101089 -0.016279 -0.002087 -0.000685 -0.002055 -0.007409 -0.006837</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">0.9238 0.1855 -0.335 -0.3066 0.8823 -0.3571 0.2293 0.4326 0.8719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0034 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.485 -0.457 0.943</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.163 0.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.162 -0.153 0.314</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">0.8351 0.477 -0.2739 -0.5411 0.623 -0.5648 -0.0988 0.6199 0.7784</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0027 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.387 -0.358 0.745</vector3>
                     <vector3 dictRef="g:coupling.g">-0.138 -0.128 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.129 -0.119 0.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7733 0.3992 -0.4926 0.6319 -0.421 0.6508 -0.0524 0.8145 0.5778</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.234 0.482</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.083 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.078 0.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.279 -0.3314 0.9013 0.9351 -0.3075 0.1764 0.2187 0.892 0.3957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.179 -0.141 0.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.05 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.047 0.106</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">0.7642 -0.6098 0.2102 -0.4985 -0.3517 0.7923 0.4093 0.7103 0.5727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.197 -0.159 0.355</vector3>
                     <vector3 dictRef="g:coupling.g">-0.07 -0.057 0.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.066 -0.053 0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5567 -0.3144 0.7689 -0.6353 0.7575 -0.1502 0.5352 0.5721 0.6215</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.213 0.476</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.076 0.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 -0.071 0.159</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7789 -0.6241 -0.062 0.5817 0.7559 -0.3002 0.2342 0.1978 0.9518</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0031 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.87 -1.662 3.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.667 -0.593 1.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.624 -0.554 1.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8197 0.5728 0.0043 -0.4632 0.6672 -0.5834 -0.3371 0.4762 0.8122</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0026 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.505 -1.381 2.886</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 -0.493 1.03</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 -0.461 0.963</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">0.1029 -0.3341 0.9369 0.9504 0.3111 0.0066 -0.2937 0.8897 0.3496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.128 0.299</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.046 0.107</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.043 0.1</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9738 -0.2105 0.0864 -0.1648 -0.3907 0.9057 0.1568 0.8961 0.4151</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.071 0.183</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.025 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.024 0.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1855 -0.5783 0.7945 0.8059 -0.3731 -0.4597 0.5623 0.7255 0.3968</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.443 -0.43 0.873</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.153 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.143 0.291</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0493 -0.1428 0.9885 0.9987 0.0016 0.05 -0.0087 0.9897 0.1426</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.051 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.018 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.017 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9495 0.2684 -0.1627 0.2546 -0.3551 0.8995 -0.1837 0.8955 0.4055</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.075 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.027 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.025 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3504 -0.348 0.8696 0.883 -0.1869 -0.4306 0.3123 0.9187 0.2418</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.27 -0.259 0.529</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.093 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.087 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0831 -0.1607 0.9835 0.9965 -0.0024 0.0838 -0.0111 0.987 0.1604</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.178 0.371</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.063 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.059 0.124</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">-0.2139 -0.2934 0.9318 0.9152 0.2733 0.2962 -0.3415 0.9161 0.2101</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.258 -0.253 0.511</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.09 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.084 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8312 0.5346 0.1525 -0.041 -0.2146 0.9758 -0.5544 0.8174 0.1565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -6.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.085 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.03 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.028 0.107</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">0.2534 -0.3102 0.9163 0.6456 0.7596 0.0786 0.7204 -0.5717 -0.3927</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.252 -0.215 0.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.077 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.072 0.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2288 -0.5653 0.7925 0.7902 0.5833 0.1881 -0.5686 0.5832 0.5801</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.063 0.163</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.022 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.021 0.054</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">0.5876 0.6007 -0.5421 0.2618 0.4928 0.8298 0.7656 -0.6295 0.1323</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0062 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.986 -0.83 1.816</vector3>
                     <vector3 dictRef="g:coupling.g">-0.352 -0.296 0.648</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.329 -0.277 0.606</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4841 0.6796 0.5511 -0.4102 -0.38 0.829 0.7729 -0.6274 0.0948</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -2.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.266 -0.025 0.291</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.009 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.008 0.097</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">0.6681 0.6922 0.2729 -0.4307 0.0606 0.9005 -0.6068 0.7191 -0.3386</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -1.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.17 -0.02 0.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.007 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.007 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7128 -0.086 0.6961 0.517 0.7351 -0.4385 -0.474 0.6724 0.5685</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.231 -0.226 0.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.081 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.075 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3938 0.7139 -0.579 0.209 0.5438 0.8128 0.8951 -0.4411 0.0649</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0064 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.159 -0.864 2.023</vector3>
                     <vector3 dictRef="g:coupling.g">-0.414 -0.308 0.722</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.387 -0.288 0.675</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2757 0.1268 0.9529 0.8618 0.4065 -0.3034 -0.4258 0.9048 0.0028</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0039 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.807 -2.074 4.881</vector3>
                     <vector3 dictRef="g:coupling.g">-1.002 -0.74 1.742</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.936 -0.692 1.628</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">0.1983 0.7579 0.6215 -0.6378 -0.3817 0.669 0.7442 -0.529 0.4077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -1.0E-4 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.016 0.361</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.006 0.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.005 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.248 -0.6393 0.7279 0.5713 0.7033 0.423 0.7823 -0.3109 -0.5397</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.144 -0.037 0.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.013 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.048 -0.012 0.06</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">0.6702 0.6953 0.2596 0.275 -0.5575 0.7833 0.6894 -0.4536 -0.5648</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.157 0.377</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.056 0.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.052 0.126</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">-0.0237 0.7633 0.6456 -0.0847 -0.645 0.7595 0.9961 -0.0367 0.08</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.216 0.505</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.077 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.072 0.169</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3664 0.926 0.0913 -0.551 0.1369 0.8232 0.7498 -0.3519 0.5604</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0048 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.85 -2.587 6.437</vector3>
                     <vector3 dictRef="g:coupling.g">-1.374 -0.923 2.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.284 -0.863 2.147</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">0.0637 0.415 0.9076 -0.0208 0.9098 -0.4145 0.9978 -0.0076 -0.0666</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.468 -0.382 0.85</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.136 0.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.127 0.283</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0459 0.8611 -0.5064 0.4821 0.4249 0.7662 0.8749 -0.2793 -0.3956</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.244 -0.216 0.46</vector3>
                     <vector3 dictRef="g:coupling.g">-0.087 -0.077 0.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.072 0.153</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2945 0.1665 0.941 -0.0104 0.9841 -0.1774 0.9556 0.062 0.2881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.886 -0.83 1.716</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.296 0.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.296 -0.277 0.573</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3107 0.8477 -0.4299 0.7218 -0.5047 -0.4736 0.6184 0.1631 0.7687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.115 0.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.041 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.038 0.083</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">-0.4252 -0.0225 0.9048 -0.315 0.9409 -0.1246 0.8485 0.338 0.4072</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.175 -0.152 0.326</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.054 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.051 0.109</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">0.176 0.9644 -0.1972 -0.6376 0.2643 0.7236 0.7499 -0.0016 0.6615</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.081 0.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.029 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.027 0.06</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">0.0918 0.974 -0.2072 0.8685 -0.1801 -0.4618 0.4871 0.1376 0.8624</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.391 0.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.139 0.289</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.13 0.27</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">0.2502 0.9484 -0.1948 -0.6178 0.3113 0.7221 0.7454 -0.0603 0.6638</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.25 -0.236 0.486</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.084 0.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.079 0.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.531 -0.3281 0.7813 -0.5293 0.8484 -0.0034 0.6617 0.4153 0.6242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.052 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.017 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4233 -0.1976 0.8842 -0.2343 0.9666 0.1039 0.8752 0.1632 0.4555</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.034 -0.03 0.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.011 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.01 0.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3828 0.5674 0.7291 -0.2471 0.6976 -0.6726 0.8902 0.4376 0.1268</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.219 -0.203 0.422</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.068 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1227 0.0682 0.9901 -0.5877 0.7989 -0.1279 0.7998 0.5975 0.0579</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0019 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.09 -0.998 2.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.389 -0.356 0.745</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.364 -0.333 0.697</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">-0.279 -0.1816 0.943 -0.1045 0.9819 0.1582 0.9546 0.0545 0.2929</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.073 -0.07 0.142</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.023 0.048</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">-0.0973 0.5424 0.8345 0.117 0.8389 -0.5316 0.9884 -0.046 0.1451</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.338 0.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.121 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.113 0.23</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">-0.3516 0.1371 0.9261 0.0946 0.9894 -0.1105 0.9314 -0.0487 0.3608</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.203 -0.199 0.402</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.071 0.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.066 0.134</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">-0.2686 0.3861 0.8825 -0.0553 0.9085 -0.4143 0.9617 0.1601 0.2227</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.219 -0.212 0.431</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.076 0.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.071 0.144</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">-0.09 0.5057 0.858 -0.2498 0.8225 -0.511 0.9641 0.2603 -0.0523</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.633 -0.565 1.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.226 -0.202 0.427</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.211 -0.188 0.4</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">-0.1626 0.0057 0.9867 -0.5473 0.8315 -0.095 0.821 0.5555 0.1321</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.048 -0.047 0.095</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.017 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.016 0.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0449 0.7318 0.6801 0.8915 0.2779 -0.3578 0.4509 -0.6223 0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.057 0.0217 0.0353</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.649 2.911 4.738</vector3>
                     <vector3 dictRef="g:coupling.g">-2.729 1.039 1.691</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.551 0.971 1.58</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">0.8546 0.3243 -0.4056 0.0453 0.7315 0.6804 0.5173 -0.5998 0.6104</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0453 -0.0022 0.0476</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.083 -0.298 6.381</vector3>
                     <vector3 dictRef="g:coupling.g">-2.171 -0.106 2.277</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.029 -0.099 2.128</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">0.0276 0.7336 0.679 -0.2672 -0.6491 0.7122 0.9633 -0.2011 0.178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1081 -0.0047 0.1129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.512 -0.632 15.143</vector3>
                     <vector3 dictRef="g:coupling.g">-5.178 -0.225 5.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.841 -0.211 5.051</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">0.8879 0.2835 -0.3622 0.0479 0.7262 0.6858 0.4575 -0.6264 0.6312</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5424 -0.3852 0.9276</vector3>
                     <vector3 dictRef="g:coupling.mhz">-72.787 -51.684 124.472</vector3>
                     <vector3 dictRef="g:coupling.g">-25.972 -18.442 44.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-24.279 -17.24 41.519</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">0.0481 0.7423 0.6683 0.9272 -0.2821 0.2466 -0.3716 -0.6078 0.7018</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1071 -0.0064 0.1135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.369 -0.862 15.231</vector3>
                     <vector3 dictRef="g:coupling.g">-5.127 -0.308 5.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.793 -0.288 5.08</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">0.9196 0.2381 -0.3124 0.0454 0.7257 0.6865 0.3902 -0.6455 0.6566</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0439 -0.001 0.0449</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.888 -0.137 6.026</vector3>
                     <vector3 dictRef="g:coupling.g">-2.101 -0.049 2.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.964 -0.046 2.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0387 0.7391 0.6725 0.559 -0.5739 0.5985 0.8282 0.3528 -0.4354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 0.0013 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.514 0.675 0.84</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 0.241 0.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 0.225 0.28</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0509 0.7507 0.6586 -0.2258 -0.6338 0.7398 0.9728 -0.1864 0.1373</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0051 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.017 -2.715 5.732</vector3>
                     <vector3 dictRef="g:coupling.g">-1.077 -0.969 2.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.006 -0.906 1.912</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">0.0527 0.6576 0.7515 -0.267 0.7344 -0.624 0.9623 0.1677 -0.2143</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0109 0.0235</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.713 -5.831 12.544</vector3>
                     <vector3 dictRef="g:coupling.g">-2.395 -2.081 4.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.239 -1.945 4.184</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1096 0.6821 0.723 0.6207 -0.6151 0.4862 0.7764 0.3955 -0.4908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0124 -0.0108 0.0232</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.63 -5.753 12.383</vector3>
                     <vector3 dictRef="g:coupling.g">-2.366 -2.053 4.419</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.212 -1.919 4.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT260034.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-15T16:34:29.000</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">9.93203607e-01 1.99879647e+00 -2.14310632e+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">2.5245 5.0804 -5.4472</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8649</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-210.8663 -203.8670 -215.2658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.1656 13.9100 -6.8529</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8666 6.1327 -5.2661 -22.1656 13.9100 -6.8529</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-145.7315 -91.2478 4.5372 -94.6896 133.7119 -89.0298 -78.0221 5.8468 -19.2790 32.8689</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16446.6477 -5697.7301 -2059.0476 -9.8519 -86.7029 194.3770 -260.5053 -85.9544 -112.7866 -3598.0500 -3170.1817 -1318.4927 41.9126 22.2422 52.3778</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1589.0316955</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.76182</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750075</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.363E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.718E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.797976,-0.4575545,-4.3404214,-12.3564837,-15.1470456,4.4275256</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C30H25B1I1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5202923 -1.0763089 -2.8540148</array>
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                        id="a1"
                        x3="0.83063146"
                        y3="-1.3550836"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H20BIN2.C6H5/c1-27-14-15-28(24(27)25-26)19-12-13-21-18(16-19)8-5-11-23(21)22-10-4-7-17-6-2-3-9-20(17)22;1-2-4-6-5-3-1/h2-16H,25H2,1H3;1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,48,40,39;49,50,54,51,53,52/E:;(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:59nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNB4HCHHHHIC3C3C3C2C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s40;s43;s43;s43;s41;s41;;s49;s50;s51;s52;s49s53;s49;s50;s51;s53;s54;/rC:.3587,.6062,-1.3858;1.5251,-.0808,-1.1797;1.5117,-1.4264,-.7219;.2546,-2.0713,-.5358;-.9433,-1.3458,-.7665;-.881,-.0326,-1.1554;.3811,1.6576,-1.6779;2.4795,.4231,-1.336;2.7167,-2.1421,-.4241;.2197,-3.4258,-.1049;-1.9092,-1.8292,-.605;1.3868,-4.1033,.1383;2.6364,-3.455,-.0142;-.7499,-3.9082,.0378;1.3591,-5.1427,.4716;3.5568,-3.996,.2175;4.039,-1.4614,-.5363;4.4165,-.4519,.4117;4.903,-1.7901,-1.5579;3.5886,-.0905,1.5119;5.6666,.2153,.2514;6.1514,-1.1386,-1.7026;4.6078,-2.5582,-2.2765;3.9737,.8896,2.3939;2.6339,-.5999,1.6521;6.0323,1.2314,1.1773;6.521,-.1526,-.8243;6.8125,-1.4207,-2.5247;5.2059,1.5646,2.2222;3.3209,1.154,3.2282;6.9902,1.7407,1.0446;7.4786,.3618,-.9368;5.4994,2.3453,2.9274;-2.3376,1.4947,-2.4486;-3.0619,.8888,-.4114;-3.5204,2.12,-2.2286;-1.6714,1.5042,-3.3053;-4.0963,2.7904,-2.8592;-2.074,.7359,-1.3254;-3.9473,1.7362,-.9759;-3.1917,.2578,1.0534;-2.1378,-.1786,1.4587;-5.1902,2.1534,-.3496;-4.9831,2.7555,.5442;-5.7652,2.7457,-1.0708;-5.7655,1.2659,-.053;-3.7301,1.0526,1.8026;-4.6308,-1.5265,.8082;-.16,4.0938,-.3394;-.9216,3.3215,.5408;-.2952,2.4468,1.4399;1.0807,2.4086,1.3991;1.8856,3.1415,.5548;1.2352,4.0074,-.3356;-.6588,4.7727,-1.0345;-2.0125,3.394,.535;-.8864,1.8241,2.1157;2.9751,3.0499,.569;1.8238,4.6158,-1.0272;</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="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">12 12 12 12 12 12 1 1 12 12 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 1 1 14 14 11 1 12 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 1 1 2 2 3 1 0 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "e11_PhI_add2.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 10 12 12 13 17 17 18 18 19 19 20 20 21 21 22 22 24 24 26 26 27 29 29 33 34 34 34 35 35 35 36 36 40 41 41 41 43 43 43 49 49 49 50 50 51 51 52 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 6 7 3 8 4 9 5 10 6 11 39 13 17 12 14 13 15 16 18 19 20 21 22 23 24 25 26 27 27 28 29 30 29 31 32 33 58 58 36 37 39 39 40 41 38 40 43 42 47 48 44 45 46 50 54 55 51 56 52 57 53 54 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.3694 1.4135 1.0914 1.4214 1.0906 1.425 1.4328 1.4194 1.4217 1.371 1.0921 1.4292 1.3778 1.4915 1.3713 1.0923 1.416 1.0919 1.0925 1.4354 1.3778 1.4234 1.4261 1.4155 1.0925 1.3737 1.0912 1.4225 1.4221 1.3712 1.092 1.4154 1.0918 1.3733 1.093 1.0928 1.0921 3.1489 3.5257 1.3559 1.0852 1.3809 1.3545 1.3493 1.6002 1.0857 1.378 1.453 1.2106 1.2177 2.3054 1.0975 1.0961 1.0985 1.3968 1.3979 1.0922 1.4021 1.0934 1.377 1.0927 1.3777 1.402 1.0935 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 10 10 13 9 9 12 9 9 18 17 17 20 17 17 22 18 18 24 18 18 26 19 19 27 20 20 29 21 21 29 21 21 22 24 24 24 26 26 36 36 37 39 39 40 34 34 38 6 6 34 35 35 36 35 35 35 42 42 47 40 40 40 44 44 45 50 50 54 49 49 51 50 50 52 51 52 52 54 49 49 53 29 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 27 27 27 29 29 29 29 29 34 34 34 35 35 35 36 36 36 39 39 39 40 40 40 41 41 41 41 41 41 43 43 43 43 43 43 49 49 49 50 50 50 51 51 51 52 53 53 53 54 54 54 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 39 39 13 17 17 12 14 14 13 15 15 12 16 16 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 27 28 28 29 30 30 29 31 31 22 32 32 26 33 58 33 58 37 39 39 40 41 41 38 40 40 34 35 35 36 43 43 42 47 48 47 48 48 44 45 46 45 46 46 54 55 55 51 56 56 52 57 57 53 54 58 58 53 59 59 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">119.7192 120.4036 119.8051 121.0274 119.4747 119.4637 118.6073 122.131 119.2544 119.4671 119.4979 121.0297 119.8243 119.7415 120.4105 121.2671 118.0133 120.716 119.2597 120.1338 120.5987 120.2348 118.826 120.9359 120.381 120.1901 119.4169 121.3206 119.0656 119.6002 120.2934 120.1925 119.5121 122.4169 119.0309 118.5521 121.2685 119.0773 119.6474 120.9559 119.3187 119.7252 119.1012 119.3844 121.5138 120.2126 119.4702 120.3143 120.4272 119.7262 119.845 120.9257 118.6315 120.4419 120.5687 118.8483 120.5826 120.0274 119.772 70.8459 120.1991 98.1212 131.2633 106.7355 121.9871 105.4992 129.2205 125.2644 130.7929 106.8173 122.3832 123.4693 126.1076 110.3394 110.6055 124.1464 125.2341 112.2086 109.9828 104.9783 114.4717 107.4565 107.1355 110.3129 108.6791 109.4154 109.7776 108.7968 109.8496 120.5521 119.7143 119.7335 120.3597 120.269 119.3713 116.4032 120.6905 122.8971 125.9559 116.535 121.9769 121.4862 120.1931 120.0907 119.7163 138.7849 137.6333</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="158">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 2 2 4 4 3 3 10 10 3 3 5 5 4 4 11 11 1 1 5 5 3 3 17 17 3 3 13 13 4 4 14 14 10 10 15 15 9 9 19 19 9 9 18 18 17 17 21 21 17 17 20 20 17 17 23 23 18 18 25 25 18 18 27 27 18 18 26 26 19 19 28 28 20 20 20 30 30 30 21 21 21 31 31 31 24 26 37 37 39 39 36 36 37 37 40 40 41 41 39 39 41 41 39 39 39 40 40 40 34 34 38 38 35 35 35 36 36 36 54 54 55 55 50 50 55 55 49 49 56 56 50 57 51 51 52 52 58 58 52 52 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 29 29 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 36 36 36 36 40 40 40 40 40 40 49 49 49 49 49 49 49 49 50 50 50 50 51 51 52 52 53 53 53 53 53 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 10 10 10 10 6 6 6 6 39 39 39 39 13 13 13 13 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 58 58 36 36 36 36 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 41 41 40 40 40 40 43 43 43 43 43 43 50 50 50 50 54 54 54 54 51 51 51 51 52 52 53 53 54 54 54 54 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">3 8 3 8 5 39 5 39 4 9 4 9 5 10 5 10 13 17 13 17 6 11 6 11 12 14 12 14 1 39 1 39 34 35 34 35 12 16 12 16 18 19 18 19 13 15 13 15 9 16 9 16 20 21 20 21 22 23 22 23 24 25 24 25 26 27 26 27 27 28 27 28 29 30 29 30 29 31 29 31 22 32 22 32 21 32 21 32 26 33 58 26 33 58 24 33 58 24 33 58 53 53 38 40 38 40 6 35 6 35 6 34 6 34 36 43 36 43 42 47 48 42 47 48 35 43 35 43 44 45 46 44 45 46 51 56 51 56 53 59 53 59 52 57 52 57 53 53 54 58 49 59 49 59 29 33 29 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">-0.7018 -178.5641 176.2037 -1.6587 -2.0086 177.3017 -178.9327 0.3776 2.7135 -176.2941 -179.4239 1.5685 -2.1105 178.7155 176.9263 -2.2477 -178.48 2.534 2.5186 -176.4675 -0.4818 -178.722 178.6792 0.439 0.4419 179.7798 -178.7189 0.619 2.5775 -176.7142 -179.1943 1.514 50.0874 -126.2599 -130.5984 53.0543 -1.0033 -179.6552 177.9779 -0.674 70.7615 -108.7284 -108.2108 72.2993 1.1096 179.8455 -178.2141 0.5218 -0.8341 177.8107 -179.5797 -0.9349 2.3084 -177.7859 -178.1982 1.7075 178.6461 -0.3984 -0.8478 -179.8923 -179.3479 0.5033 0.7459 -179.4029 178.97 -1.299 -1.1206 178.6105 -0.4566 -179.8463 178.5825 -0.8072 0.1706 179.7166 -179.6801 -0.1341 0.6047 -179.7358 -179.1204 0.5391 0.0172 -179.7775 179.7416 -0.0531 0.8733 -179.3356 -179.7422 0.0489 -0.7148 179.7272 87.6791 179.7397 0.1817 -91.8664 0.3169 179.873 -72.2055 -179.3365 0.2196 108.1412 21.5135 140.5615 -0.0925 178.9672 -178.7107 0.349 -177.4236 -0.5703 3.801 -179.3457 177.3004 0.5496 -1.2857 -178.0365 -0.3259 178.3728 178.3326 -2.9688 16.1857 144.8356 -100.2149 -162.1455 -33.4956 81.4539 -0.0176 -178.699 179.1395 0.458 66.0678 -173.5336 -53.5864 -115.4235 4.9751 124.9223 -0.0807 179.8945 -179.9235 0.0517 0.0076 -179.9635 179.8504 -0.1207 0.268 -178.6603 -179.7074 1.3643 -0.4225 178.4799 0.3533 -179.1553 -0.1282 179.843 179.383 -0.6458 -4.5034 -31.1401 176.0121 149.3754</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="171">0.00048 0.00077 0.00105 0.00261 0.00580 0.00707 0.00783 0.00970 0.01056 0.01209 0.01339 0.01461 0.01530 0.01569 0.01599 0.01707 0.01749 0.01774 0.01843 0.01875 0.01927 0.01933 0.01962 0.01977 0.02025 0.02043 0.02132 0.02146 0.02206 0.02318 0.02343 0.02384 0.02397 0.02472 0.02479 0.02499 0.02541 0.02622 0.02647 0.02689 0.02703 0.02752 0.02889 0.02893 0.02920 0.02965 0.03041 0.03100 0.03216 0.03644 0.03884 0.04362 0.04943 0.05845 0.06076 0.06361 0.07513 0.08534 0.09410 0.10212 0.10556 0.10588 0.10725 0.11146 0.11185 0.11206 0.11344 0.11591 0.11661 0.11860 0.11901 0.11935 0.11974 0.12049 0.12061 0.12081 0.12234 0.12249 0.12441 0.12522 0.13502 0.14016 0.15480 0.15931 0.16214 0.17719 0.18054 0.18069 0.18232 0.18466 0.18592 0.18742 0.18891 0.18993 0.19404 0.19609 0.19770 0.19952 0.20125 0.20413 0.20651 0.21017 0.21349 0.21642 0.22354 0.22806 0.23122 0.23690 0.25545 0.26533 0.27895 0.28279 0.28476 0.29922 0.30125 0.31886 0.32781 0.32950 0.34640 0.35026 0.35584 0.35854 0.36067 0.36074 0.36199 0.36236 0.36267 0.36330 0.36348 0.36412 0.36435 0.36476 0.36522 0.36534 0.36576 0.36614 0.36675 0.36766 0.36892 0.37847 0.38087 0.38338 0.38366 0.38501 0.39248 0.41222 0.41610 0.41676 0.42362 0.42465 0.43218 0.43779 0.44731 0.45336 0.46306 0.48005 0.48300 0.49262 0.49681 0.49982 0.51415 0.51462 0.51613 0.52528 0.52830 0.52961 0.53038 0.54128 0.57057 0.59842 2.82117</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 82.17 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">0.00052104 0.00000080</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="330">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="330">2.58770 2.67106 2.06240 2.68601 2.06095 2.69295 2.70763 2.68233 2.68671 2.59078 2.06381 2.70082 2.60360 2.81844 2.59140 2.06416 2.67576 2.06330 2.06448 2.71251 2.60359 2.68990 2.69494 2.67492 2.06456 2.59586 2.06205 2.68807 2.68743 2.59117 2.06360 2.67476 2.06329 2.59520 2.06546 2.06517 2.06385 5.95050 6.66253 2.56227 2.05073 2.60958 2.55965 2.54984 3.02395 2.05165 2.60405 2.74569 2.28772 2.30107 4.35662 2.07393 2.07140 2.07582 2.63956 2.64158 2.06403 2.64965 2.06613 2.60220 2.06487 2.60346 2.64941 2.06632 2.06572 2.08949 2.10144 2.09099 2.11233 2.08523 2.08504 2.07009 2.13159 2.08138 2.08509 2.08563 2.11237 2.09133 2.08988 2.10156 2.11651 2.05972 2.10689 2.08147 2.09673 2.10484 2.09849 2.07390 2.11073 2.10105 2.09771 2.08422 2.11744 2.07809 2.08742 2.09952 2.09776 2.08588 2.13658 2.07748 2.06913 2.11653 2.07829 2.08824 2.11108 2.08250 2.08960 2.07871 2.08365 2.12082 2.09811 2.08515 2.09988 2.10185 2.08962 2.09169 2.11055 2.07051 2.10211 2.10432 2.07429 2.10456 2.09487 2.09042 1.23649 2.09787 1.71254 2.29098 1.86289 2.12908 1.84131 2.25532 2.18628 2.28277 1.86431 2.13599 2.15495 2.20099 1.92579 1.93043 2.16676 2.18575 1.95841 1.91956 1.83222 1.99791 1.87547 1.86987 1.92532 1.89681 1.90966 1.91598 1.89886 1.91724 2.10403 2.08941 2.08974 2.10067 2.09909 2.08342 2.03162 2.10645 2.14496 2.19834 2.03392 2.12890 2.12033 2.09777 2.09598 2.08944 2.42225 2.40215 -0.01225 -3.11653 3.07533 -0.02895 -0.03506 3.09450 -3.12297 0.00659 0.04736 -3.07691 -3.13154 0.02737 -0.03684 3.11917 3.08795 -0.03923 -3.11506 0.04423 0.04396 -3.07994 -0.00841 -3.11929 3.11854 0.00766 0.00771 3.13775 -3.11923 0.01080 0.04499 -3.08424 -3.12753 0.02642 0.87419 -2.20365 -2.27937 0.92597 -0.01751 -3.13558 3.10630 -0.01176 1.23502 -1.89767 -1.88863 1.26186 0.01937 3.13890 -3.11042 0.00911 -0.01456 3.10338 -3.13426 -0.01632 0.04029 -3.10295 -3.11015 0.02980 3.11796 -0.00695 -0.01480 -3.13971 -3.13021 0.00878 0.01302 -3.13117 3.12362 -0.02267 -0.01956 3.11734 -0.00797 -3.13891 3.11685 -0.01409 0.00298 3.13665 -3.13601 -0.00234 0.01055 -3.13698 -3.12624 0.00941 0.00030 -3.13771 3.13708 -0.00093 0.01524 -3.13000 -3.13709 0.00085 -0.01248 3.13683 1.53029 3.13705 0.00317 -1.60337 0.00553 3.13938 -1.26022 -3.13001 0.00383 1.88742 0.37548 2.45326 -0.00161 3.12357 -3.11909 0.00609 -3.09663 -0.00995 0.06634 -3.13017 3.09448 0.00959 -0.02244 -3.10732 -0.00569 3.11319 3.11249 -0.05181 0.28249 2.52786 -1.74908 -2.82997 -0.58461 1.42164 -0.00031 -3.11889 3.12657 0.00799 1.15310 -3.02873 -0.93526 -2.01452 0.08683 2.18031 -0.00141 3.13975 -3.14026 0.00090 0.00013 -3.14096 3.13898 -0.00211 0.00468 -3.11821 -3.13649 0.02381 -0.00737 3.11506 0.00617 -3.12685 -0.00224 3.13885 3.13082 -0.01127 -0.07860 -0.54350 3.07199 2.60709</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">0.000022 0.000004 0.003476 0.000521</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.302666e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">648</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">613</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">613</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1067</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">648</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3629.3008839926</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">F</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">-0.0613919834</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">C30H25BIN2(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">0.1710132 0.0601746 0.0510174</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 636 636 636 636 636 MxSgAt= 59 MxSgA2= 59.</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">-1589.03169554057</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1589.03169554</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">0.7618</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.390238533304e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.087625692966e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.267747208809e+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=  1572008280 LenY=  1571587728</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">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">17919 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=     384.</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=      96 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0</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=   96 NMatS0=     96 NMatT0=    0 NMatD0=   96 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Integrals replicated using symmetry in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Defaulting to unpruned grid for atomic number  53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   180 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  0 Test12= 1.22D-13 1.00D-09 XBig12= 4.82D+02 4.30D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  1 Test12= 1.22D-13 1.00D-09 XBig12= 5.10D+01 6.72D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  2 Test12= 1.22D-13 1.00D-09 XBig12= 1.12D+00 1.14D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  3 Test12= 1.22D-13 1.00D-09 XBig12= 1.58D-02 1.14D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  4 Test12= 1.22D-13 1.00D-09 XBig12= 1.80D-04 1.18D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  5 Test12= 1.22D-13 1.00D-09 XBig12= 1.67D-06 9.67D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">177 vectors produced by pass  6 Test12= 1.22D-13 1.00D-09 XBig12= 1.61D-08 8.08D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">103 vectors produced by pass  7 Test12= 1.22D-13 1.00D-09 XBig12= 1.31D-10 8.98D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">12 vectors produced by pass  8 Test12= 1.22D-13 1.00D-09 XBig12= 1.20D-12 6.84D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 1.22D-13 1.00D-09 XBig12= 1.67D-14 7.31D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.08D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1357 with   180 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      370.11 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">464.934 -3.562 368.692 -18.641 -6.694 276.715</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">484.110 5.932 439.429 -30.727 -16.745 366.599</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="59">C C C C C C H H C C H C C H H H C C C C C C H C H C C H C H H H H C C C H H N N B H C H H H H I C C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="59">13 13 13 13 13 13 1 1 13 13 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 1 1 14 14 11 1 13 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00012 -0.00011 0.00012 -0.00008 0.00010 -0.00015 -0.00003 -0.00000 -0.00013 0.00007 -0.00001 -0.00005 0.00012 -0.00000 0.00000 -0.00000 0.00023 -0.00034 -0.00015 0.00233 0.00024 0.00024 0.00000 0.00422 0.00016 0.00039 -0.00019 -0.00002 0.00008 0.00054 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00010 0.00007 0.00017 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.01273 0.06052 0.00900 0.53307 0.00431 0.05732 0.00115 0.00227 0.01059 0.00998 0.00233</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.13905 -0.12610 0.12982 -0.08952 0.10792 -0.16970 -0.14552 -0.01198 -0.14131 0.07594 -0.02840 -0.05749 0.13950 -0.02172 0.01700 -0.02120 0.26042 -0.38069 -0.17068 2.61630 0.27028 0.27415 0.01799 4.74356 0.69485 0.44087 -0.21756 -0.09912 0.08890 2.40801 -0.11114 0.04154 0.06072 -0.01081 0.00566 -0.01445 -0.01154 0.01007 0.03188 0.02266 0.24609 0.04240 0.01690 0.00943 -0.00033 0.00090 0.14424 0.00001 -14.31557 68.03071 10.11783 599.27570 4.85056 64.44022 5.12955 10.13081 47.31525 44.59901 10.41027</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.04962 -0.04500 0.04632 -0.03194 0.03851 -0.06055 -0.05192 -0.00427 -0.05042 0.02710 -0.01013 -0.02051 0.04978 -0.00775 0.00607 -0.00757 0.09292 -0.13584 -0.06090 0.93356 0.09644 0.09782 0.00642 1.69262 0.24794 0.15731 -0.07763 -0.03537 0.03172 0.85924 -0.03966 0.01482 0.02167 -0.00386 0.00202 -0.00516 -0.00412 0.00359 0.01137 0.00809 0.08781 0.01513 0.00603 0.00336 -0.00012 0.00032 0.05147 0.00000 -5.10815 24.27505 3.61029 213.83647 1.73080 22.99387 1.83035 3.61493 16.88326 15.91404 3.71464</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.04638 -0.04206 0.04330 -0.02986 0.03600 -0.05660 -0.04854 -0.00400 -0.04714 0.02533 -0.00947 -0.01918 0.04653 -0.00724 0.00567 -0.00707 0.08687 -0.12698 -0.05693 0.87270 0.09016 0.09145 0.00600 1.58228 0.23178 0.14706 -0.07257 -0.03306 0.02965 0.80323 -0.03707 0.01386 0.02025 -0.00361 0.00189 -0.00482 -0.00385 0.00336 0.01063 0.00756 0.08209 0.01414 0.00564 0.00314 -0.00011 0.00030 0.04811 0.00000 -4.77516 22.69260 3.37494 199.89686 1.61797 21.49494 1.71103 3.37928 15.78267 14.87663 3.47249</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="59">-0.003037 -0.002736 -0.001791 -0.000906 -0.000706 -0.000232 -0.002817 -0.001836 -0.000681 -0.000775 -0.000034 -0.000379 -0.000727 -0.000344 -0.000333 -0.000307 -0.000476 0.001020 0.000061 0.004971 0.000799 -0.000072 -0.000141 0.010460 -0.001628 0.001339 0.000670 0.000128 0.003724 0.004341 0.001581 0.000565 0.002793 0.000165 0.001404 0.000491 -0.000199 0.000308 0.000469 0.001075 0.001692 0.001826 0.000919 0.001249 0.000603 0.000716 0.002011 0.000451 0.024303 -0.020390 0.104292 -0.234427 0.009902 -0.030277 0.001470 0.009894 0.020955 0.009686 -0.002796</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="59">-0.001464 0.000441 0.001779 0.001648 0.000645 0.000054 -0.002886 -0.000851 0.001530 0.000978 0.000471 0.001064 0.000977 0.000759 0.000668 0.000727 0.001064 0.000032 0.000015 0.001209 -0.000089 0.000123 0.000155 -0.003374 0.006762 -0.000740 -0.000445 -0.000146 -0.001921 -0.004783 -0.000743 -0.000345 -0.001541 -0.000883 -0.000724 -0.000738 -0.000739 -0.000460 -0.000634 -0.000723 -0.000516 0.000193 -0.000515 -0.000638 -0.000371 -0.000368 -0.000867 -0.000031 -0.015175 0.011156 -0.055620 0.117210 -0.017581 0.015683 -0.000938 -0.004858 -0.010674 -0.006230 0.000647</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="59">0.004501 0.002295 0.000012 -0.000742 0.000061 0.000178 0.005703 0.002687 -0.000850 -0.000203 -0.000437 -0.000685 -0.000250 -0.000415 -0.000335 -0.000420 -0.000588 -0.001052 -0.000077 -0.006180 -0.000710 -0.000051 -0.000015 -0.007086 -0.005134 -0.000599 -0.000225 0.000017 -0.001803 0.000442 -0.000838 -0.000220 -0.001253 0.000717 -0.000680 0.000247 0.000938 0.000153 0.000165 -0.000352 -0.001175 -0.002020 -0.000404 -0.000612 -0.000232 -0.000348 -0.001144 -0.000419 -0.009127 0.009234 -0.048672 0.117216 0.007679 0.014593 -0.000533 -0.005036 -0.010281 -0.003455 0.002149</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="59">0.001000 -0.000587 -0.000261 0.000642 0.001245 0.001509 0.000640 -0.001393 -0.000820 0.000329 0.000999 -0.000015 -0.000385 0.000427 -0.000012 -0.000449 -0.001862 -0.002076 -0.000523 -0.009912 -0.001732 -0.001198 -0.000407 -0.009114 -0.005070 -0.001475 -0.000270 -0.000368 -0.000186 -0.005266 -0.000022 -0.000312 0.000288 0.000237 0.001020 -0.000027 0.000146 -0.000067 0.001144 0.000342 0.001441 0.002766 0.000081 -0.000086 -0.000051 0.000187 0.000835 0.000601 -0.006403 -0.027390 -0.024868 -0.415727 0.023494 -0.020949 -0.000027 -0.002892 0.005502 0.010314 0.003639</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="59">0.002150 -0.000584 -0.000120 0.000368 0.000852 0.001865 0.002189 -0.002190 -0.000358 0.000097 0.000541 0.000015 -0.000105 0.000106 0.000001 -0.000101 -0.000403 -0.001505 -0.000607 0.002368 -0.000307 0.000116 -0.000349 0.001751 -0.000377 0.000552 -0.000831 -0.000411 0.000436 0.007027 -0.000163 -0.000438 0.001343 0.001304 0.001297 0.000974 0.000946 0.000670 0.001913 0.001013 0.000437 0.000289 0.000448 0.000279 0.000381 0.000261 -0.000157 0.000144 0.001526 0.030659 0.018221 0.429631 -0.034504 0.024080 -0.000218 0.002096 -0.007166 -0.013081 -0.004095</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="59">0.003949 0.003994 0.002530 0.001294 0.001594 0.001915 0.001818 0.003093 0.001092 0.000709 0.000714 0.000257 0.000716 0.000334 0.000167 0.000278 0.000296 0.001222 0.000695 -0.001263 -0.000813 -0.000591 0.000489 0.000292 -0.000133 -0.001758 0.000643 0.000235 -0.000286 -0.003536 -0.000059 0.000162 0.000069 0.000389 0.000494 0.000026 0.000277 -0.000049 0.001200 0.000199 0.000165 0.000189 0.000029 -0.000025 -0.000021 0.000038 -0.000100 0.000097 -0.044583 -0.012553 -0.055731 -0.502841 -0.101089 -0.016279 -0.002087 -0.000685 -0.002055 -0.007409 -0.006837</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">0.9238 0.1855 -0.335 -0.3066 0.8823 -0.3571 0.2293 0.4326 0.8719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0034 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.485 -0.457 0.943</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.163 0.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.162 -0.153 0.314</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">0.8351 0.477 -0.2739 -0.5411 0.623 -0.5648 -0.0988 0.6199 0.7784</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0027 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.387 -0.358 0.745</vector3>
                     <vector3 dictRef="g:coupling.g">-0.138 -0.128 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.129 -0.119 0.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7733 0.3992 -0.4926 0.6319 -0.421 0.6508 -0.0524 0.8145 0.5778</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.234 0.482</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.083 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.078 0.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.279 -0.3314 0.9013 0.9351 -0.3075 0.1764 0.2187 0.892 0.3957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.179 -0.141 0.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.05 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.047 0.106</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">0.7642 -0.6098 0.2102 -0.4985 -0.3517 0.7923 0.4093 0.7103 0.5727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.197 -0.159 0.355</vector3>
                     <vector3 dictRef="g:coupling.g">-0.07 -0.057 0.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.066 -0.053 0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5567 -0.3144 0.7689 -0.6353 0.7575 -0.1502 0.5352 0.5721 0.6215</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.213 0.476</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.076 0.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 -0.071 0.159</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7789 -0.6241 -0.062 0.5818 0.7559 -0.3002 0.2342 0.1978 0.9518</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0031 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.87 -1.662 3.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.667 -0.593 1.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.624 -0.554 1.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8197 0.5728 0.0043 -0.4632 0.6672 -0.5834 -0.3371 0.4762 0.8122</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0026 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.505 -1.381 2.886</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 -0.493 1.03</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 -0.461 0.963</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">0.1029 -0.3342 0.9369 0.9504 0.3111 0.0066 -0.2937 0.8897 0.3496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.172 -0.128 0.299</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.046 0.107</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.043 0.1</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9738 -0.2105 0.0864 -0.1648 -0.3907 0.9057 0.1568 0.8962 0.4151</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.071 0.183</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.025 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.024 0.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1854 -0.5783 0.7945 0.8059 -0.3731 -0.4597 0.5623 0.7255 0.3968</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.443 -0.43 0.873</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.153 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.143 0.291</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0493 -0.1428 0.9885 0.9987 0.0016 0.05 -0.0087 0.9897 0.1426</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.051 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.018 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.017 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9495 0.2684 -0.1627 0.2546 -0.3551 0.8995 -0.1837 0.8955 0.4055</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.075 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.027 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.025 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3503 -0.3479 0.8696 0.883 -0.1869 -0.4305 0.3123 0.9187 0.2418</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.27 -0.259 0.529</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.093 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.087 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0831 -0.1607 0.9835 0.9965 -0.0024 0.0838 -0.0111 0.987 0.1604</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.178 0.371</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.063 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.059 0.124</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">-0.2138 -0.2934 0.9318 0.9152 0.2733 0.2961 -0.3415 0.9161 0.2101</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.258 -0.253 0.511</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.09 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.084 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8312 0.5346 0.1525 -0.041 -0.2146 0.9758 -0.5544 0.8174 0.1565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -6.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.085 0.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.03 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.028 0.107</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">0.2535 -0.3101 0.9163 0.6456 0.7596 0.0785 0.7204 -0.5717 -0.3927</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.252 -0.215 0.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.077 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.072 0.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2287 -0.5653 0.7925 0.7902 0.5833 0.1881 -0.5686 0.5832 0.5801</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.063 0.163</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.022 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.021 0.054</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">0.5876 0.6007 -0.5421 0.2618 0.4928 0.8298 0.7656 -0.6295 0.1323</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0062 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.986 -0.83 1.816</vector3>
                     <vector3 dictRef="g:coupling.g">-0.352 -0.296 0.648</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.329 -0.277 0.606</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4841 0.6796 0.5511 -0.4102 -0.38 0.829 0.7729 -0.6274 0.0948</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -2.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.266 -0.025 0.291</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.009 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.008 0.097</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">0.6681 0.6922 0.2729 -0.4306 0.0606 0.9005 -0.6068 0.7191 -0.3386</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -1.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.17 -0.02 0.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.007 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.007 0.063</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7128 -0.086 0.6961 0.517 0.7351 -0.4385 -0.474 0.6724 0.5685</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.231 -0.226 0.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.081 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.075 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3938 0.714 -0.5789 0.209 0.5438 0.8128 0.8951 -0.4411 0.0649</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0064 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.159 -0.864 2.023</vector3>
                     <vector3 dictRef="g:coupling.g">-0.414 -0.308 0.722</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.387 -0.288 0.675</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2757 0.1268 0.9529 0.8618 0.4065 -0.3034 -0.4258 0.9048 0.0028</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0039 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.807 -2.074 4.881</vector3>
                     <vector3 dictRef="g:coupling.g">-1.002 -0.74 1.742</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.936 -0.692 1.628</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">0.1983 0.7579 0.6215 -0.6378 -0.3816 0.669 0.7442 -0.529 0.4078</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -1.0E-4 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.016 0.361</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.006 0.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.006 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.248 -0.6393 0.7279 0.5713 0.7033 0.423 0.7823 -0.311 -0.5397</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.144 -0.037 0.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.013 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.048 -0.012 0.06</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">0.6702 0.6954 0.2595 0.275 -0.5574 0.7833 0.6894 -0.4536 -0.5648</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.157 0.377</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.056 0.135</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.052 0.126</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">-0.0237 0.7634 0.6455 -0.0847 -0.6449 0.7595 0.9961 -0.0367 0.08</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0016 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.216 0.505</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.077 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.072 0.169</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3664 0.926 0.0913 -0.551 0.1369 0.8232 0.7498 -0.3519 0.5604</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0048 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.85 -2.587 6.437</vector3>
                     <vector3 dictRef="g:coupling.g">-1.374 -0.923 2.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.284 -0.863 2.147</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">0.0637 0.415 0.9076 -0.0208 0.9098 -0.4145 0.9978 -0.0075 -0.0666</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.468 -0.382 0.85</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.136 0.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.127 0.283</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0459 0.8611 -0.5064 0.4821 0.4249 0.7662 0.8749 -0.2793 -0.3956</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.244 -0.216 0.46</vector3>
                     <vector3 dictRef="g:coupling.g">-0.087 -0.077 0.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.072 0.153</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2945 0.1666 0.941 -0.0104 0.9841 -0.1775 0.9556 0.062 0.2881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.886 -0.83 1.716</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.296 0.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.296 -0.277 0.573</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3107 0.8478 -0.4299 0.7218 -0.5047 -0.4736 0.6184 0.1631 0.7687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.115 0.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.041 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.038 0.083</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">-0.4252 -0.0225 0.9048 -0.315 0.9409 -0.1246 0.8485 0.338 0.4072</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.175 -0.152 0.326</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.054 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.051 0.109</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">0.176 0.9644 -0.1972 -0.6376 0.2643 0.7236 0.7499 -0.0016 0.6615</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.081 0.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.029 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.027 0.06</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">0.0918 0.974 -0.2072 0.8685 -0.1801 -0.4618 0.4871 0.1376 0.8624</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.391 0.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.139 0.289</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.13 0.27</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">0.2503 0.9484 -0.1948 -0.6178 0.3113 0.7221 0.7454 -0.0603 0.6638</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.25 -0.236 0.486</vector3>
                     <vector3 dictRef="g:coupling.g">-0.089 -0.084 0.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.079 0.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.531 -0.3281 0.7813 -0.5293 0.8484 -0.0034 0.6617 0.4153 0.6242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.052 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.017 0.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4233 -0.1976 0.8842 -0.2343 0.9666 0.1039 0.8752 0.1632 0.4555</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.034 -0.03 0.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.011 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.01 0.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3828 0.5674 0.7291 -0.2471 0.6976 -0.6726 0.8902 0.4376 0.1268</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.219 -0.203 0.422</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.068 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1227 0.0682 0.9901 -0.5877 0.7989 -0.1279 0.7998 0.5975 0.0579</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0019 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.09 -0.998 2.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.389 -0.356 0.745</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.364 -0.333 0.697</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">-0.279 -0.1816 0.943 -0.1046 0.9819 0.1582 0.9546 0.0545 0.2929</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.073 -0.07 0.142</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.023 0.048</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">-0.0973 0.5424 0.8345 0.117 0.8389 -0.5316 0.9884 -0.046 0.1451</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.338 0.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.121 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.113 0.23</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">-0.3516 0.1371 0.9261 0.0946 0.9894 -0.1105 0.9314 -0.0487 0.3608</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.203 -0.199 0.402</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.071 0.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.066 0.134</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">-0.2686 0.3861 0.8825 -0.0553 0.9085 -0.4143 0.9617 0.1601 0.2227</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.219 -0.212 0.431</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.076 0.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.071 0.144</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">-0.09 0.5057 0.858 -0.2498 0.8225 -0.511 0.9641 0.2603 -0.0523</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.633 -0.565 1.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.226 -0.202 0.427</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.211 -0.188 0.4</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">-0.1626 0.0057 0.9867 -0.5473 0.8315 -0.095 0.821 0.5555 0.1321</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.048 -0.047 0.095</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.017 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.016 0.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0449 0.7318 0.6801 0.8915 0.2779 -0.3578 0.4509 -0.6223 0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.057 0.0217 0.0353</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.649 2.911 4.738</vector3>
                     <vector3 dictRef="g:coupling.g">-2.729 1.039 1.691</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.551 0.971 1.58</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">0.8546 0.3243 -0.4056 0.0454 0.7315 0.6804 0.5173 -0.5998 0.6104</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0453 -0.0022 0.0476</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.083 -0.298 6.381</vector3>
                     <vector3 dictRef="g:coupling.g">-2.171 -0.106 2.277</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.029 -0.099 2.128</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">0.0276 0.7336 0.679 -0.2672 -0.6491 0.7122 0.9633 -0.2011 0.178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1081 -0.0047 0.1129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.512 -0.632 15.144</vector3>
                     <vector3 dictRef="g:coupling.g">-5.178 -0.226 5.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.841 -0.211 5.051</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">0.8879 0.2835 -0.3622 0.0479 0.7262 0.6858 0.4575 -0.6264 0.6312</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5424 -0.3852 0.9276</vector3>
                     <vector3 dictRef="g:coupling.mhz">-72.787 -51.684 124.472</vector3>
                     <vector3 dictRef="g:coupling.g">-25.972 -18.442 44.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-24.279 -17.24 41.519</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">0.0481 0.7423 0.6683 0.9272 -0.2821 0.2466 -0.3716 -0.6078 0.7018</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1071 -0.0064 0.1135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.369 -0.862 15.231</vector3>
                     <vector3 dictRef="g:coupling.g">-5.127 -0.308 5.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.793 -0.287 5.08</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">0.9196 0.2381 -0.3124 0.0454 0.7257 0.6865 0.3902 -0.6455 0.6566</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0439 -0.001 0.0449</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.888 -0.137 6.026</vector3>
                     <vector3 dictRef="g:coupling.g">-2.101 -0.049 2.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.964 -0.046 2.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0387 0.7391 0.6725 0.559 -0.5739 0.5985 0.8282 0.3528 -0.4354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 0.0013 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.514 0.675 0.84</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 0.241 0.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 0.225 0.28</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0509 0.7507 0.6587 -0.2258 -0.6338 0.7398 0.9728 -0.1864 0.1373</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0051 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.017 -2.715 5.732</vector3>
                     <vector3 dictRef="g:coupling.g">-1.077 -0.969 2.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.006 -0.906 1.912</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">0.0527 0.6576 0.7515 -0.267 0.7344 -0.624 0.9623 0.1677 -0.2143</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0109 0.0235</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.713 -5.831 12.544</vector3>
                     <vector3 dictRef="g:coupling.g">-2.395 -2.081 4.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.239 -1.945 4.184</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1096 0.6821 0.723 0.6207 -0.6151 0.4862 0.7764 0.3955 -0.4908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0124 -0.0108 0.0232</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.63 -5.753 12.383</vector3>
                     <vector3 dictRef="g:coupling.g">-2.366 -2.053 4.419</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.212 -1.919 4.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT43280.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-15T17:36:03.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-14.54255 -14.54186 -10.38402 -10.36778 -10.36597 -10.35931 -10.35861 -10.32579 -10.31990 -10.31928 -10.31894 -10.31854 -10.31761 -10.31691 -10.31647 -10.31630 -10.31579 -10.31523 -10.31352 -10.31226 -10.31185 -10.31131 -10.31043 -10.31004 -10.30960 -10.30942 -10.30935 -10.30925 -10.30863 -10.30846 -10.30629 -10.30523 -6.89516 -6.82330 -4.91329 -4.90459 -4.90443 -1.94749 -1.94484 -1.94471 -1.93728 -1.93728 -1.17524 -1.06194 -0.98906 -0.97440 -0.96367 -0.93781 -0.92267 -0.90024 -0.89351 -0.86724 -0.85976 -0.85041 -0.84247 -0.83910 -0.83408 -0.82714 -0.80606 -0.75921 -0.74291 -0.73335 -0.72548 -0.71572 -0.70827 -0.70620 -0.70270 -0.69554 -0.68834 -0.67209 -0.66040 -0.62058 -0.61469 -0.61053 -0.60537 -0.60224 -0.59488 -0.59145 -0.58535 -0.57290 -0.57071 -0.55657 -0.55414 -0.54872 -0.54203 -0.53996 -0.53889 -0.53359 -0.52354 -0.52013 -0.51813 -0.51099 -0.50942 -0.50653 -0.50511 -0.49394 -0.48880 -0.48724 -0.48035 -0.47601 -0.46726 -0.46220 -0.44521 -0.44064 -0.43827 -0.43337 -0.42694 -0.42371 -0.42094 -0.40926 -0.40428 -0.39174 -0.37565 -0.37427 -0.36793 -0.34419 -0.34113 -0.33179 -0.32827 -0.32379 -0.31841 -0.29959 -0.29137 -0.28579 -0.28395</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="488">0.00625 0.01360 0.02726 0.04348 0.04901 0.05048 0.05934 0.07451 0.08623 0.09701 0.11949 0.13231 0.14125 0.14351 0.15108 0.15184 0.15876 0.16202 0.16637 0.16815 0.17079 0.17579 0.18147 0.18587 0.19214 0.20018 0.20133 0.20433 0.20913 0.21315 0.21894 0.22156 0.22333 0.22772 0.23496 0.24062 0.24141 0.24298 0.24755 0.25686 0.26362 0.26808 0.27436 0.29084 0.29832 0.30489 0.31104 0.31381 0.32553 0.33065 0.33760 0.34073 0.34264 0.34726 0.35015 0.35600 0.36226 0.36648 0.36957 0.37419 0.38186 0.38362 0.38873 0.39317 0.39395 0.40066 0.40630 0.40771 0.41824 0.42229 0.42896 0.43358 0.44282 0.44351 0.44605 0.45059 0.45700 0.45990 0.46751 0.47337 0.47923 0.47990 0.48507 0.48686 0.49129 0.49949 0.50424 0.50805 0.51402 0.51539 0.51921 0.52536 0.52682 0.52929 0.53000 0.53723 0.53888 0.54218 0.54239 0.54934 0.55256 0.55625 0.55854 0.56022 0.56638 0.57104 0.57320 0.57555 0.57712 0.58113 0.58320 0.58828 0.59228 0.59962 0.60048 0.60787 0.61148 0.61677 0.61816 0.62592 0.63223 0.63453 0.63700 0.64264 0.65001 0.65219 0.65608 0.66378 0.67097 0.67678 0.68073 0.68266 0.68484 0.69253 0.70190 0.70295 0.70818 0.71596 0.71989 0.72127 0.72623 0.73109 0.73298 0.73580 0.73850 0.73884 0.74259 0.74418 0.74500 0.75361 0.75810 0.76025 0.76266 0.76580 0.76937 0.77456 0.77748 0.78179 0.78567 0.78918 0.79167 0.79461 0.80091 0.80310 0.80566 0.80974 0.81830 0.82067 0.82620 0.83042 0.83388 0.83627 0.84542 0.84904 0.85525 0.85821 0.86236 0.86300 0.86883 0.87332 0.87698 0.88121 0.88598 0.89151 0.89664 0.89741 0.90130 0.90705 0.91346 0.92178 0.92535 0.92792 0.93140 0.94670 0.94906 0.96269 0.96452 0.96806 0.97536 0.98491 0.99081 0.99829 1.00771 1.01338 1.02370 1.02801 1.04165 1.05065 1.05578 1.07122 1.09304 1.10117 1.11066 1.11547 1.13341 1.14776 1.15814 1.17481 1.19173 1.19433 1.20366 1.20953 1.21785 1.22850 1.23419 1.24752 1.25421 1.26515 1.26624 1.27513 1.28933 1.28993 1.29532 1.30159 1.30501 1.31250 1.31674 1.32325 1.32520 1.32683 1.33482 1.33728 1.34466 1.34906 1.35575 1.35940 1.36308 1.36404 1.36772 1.37571 1.38164 1.39231 1.39673 1.39976 1.41546 1.42553 1.42972 1.43493 1.44743 1.46414 1.47724 1.48795 1.49275 1.52920 1.54287 1.55241 1.57038 1.57473 1.58721 1.60155 1.61698 1.62354 1.63340 1.64870 1.65265 1.67436 1.67664 1.68797 1.69969 1.70659 1.71633 1.72981 1.74142 1.75074 1.75330 1.75459 1.76496 1.77048 1.77539 1.78773 1.78915 1.79459 1.80150 1.80475 1.80854 1.81143 1.81518 1.81906 1.82132 1.82792 1.83056 1.83632 1.84177 1.84287 1.85009 1.85318 1.85503 1.85767 1.85924 1.86199 1.86398 1.86755 1.87164 1.87481 1.88009 1.88251 1.88644 1.89051 1.89601 1.89786 1.91215 1.91855 1.92378 1.92608 1.92915 1.93448 1.94017 1.94460 1.95240 1.96401 1.97557 1.98572 1.99281 1.99586 2.00557 2.00824 2.01511 2.02548 2.02998 2.03216 2.03565 2.03929 2.04533 2.04989 2.05666 2.06429 2.07059 2.07389 2.08201 2.09545 2.10581 2.11037 2.11209 2.11706 2.12444 2.13071 2.13890 2.16485 2.17261 2.17478 2.18110 2.18732 2.19357 2.19675 2.20382 2.20973 2.21847 2.22512 2.23110 2.23215 2.24050 2.24734 2.25275 2.25765 2.26015 2.27167 2.28421 2.29269 2.30549 2.31033 2.32035 2.32739 2.33560 2.34270 2.34540 2.35776 2.36506 2.37592 2.38301 2.38372 2.38737 2.39203 2.39711 2.40199 2.40951 2.41030 2.41992 2.42563 2.42920 2.43760 2.44643 2.45334 2.45630 2.46802 2.48112 2.49041 2.49710 2.50168 2.51599 2.52582 2.53345 2.55564 2.57664 2.58215 2.60501 2.61150 2.63220 2.64447 2.65453 2.66206 2.67649 2.68099 2.68293 2.68508 2.69414 2.70411 2.71011 2.71745 2.72545 2.73108 2.73414 2.74687 2.75365 2.77112 2.78620 2.78906 2.80329 2.81102 2.82236 2.82329 2.82725 2.83077 2.84133 2.84717 2.85642 2.86502 2.87440 2.88402 2.88988 2.92064 2.93461 2.94101 2.94331 2.96232 2.98112 2.98760 2.98900 3.00076 3.00598 3.01652 3.03555 3.04507 3.06327 3.07629 3.10959 3.11510 3.13036 3.16841 3.18957 3.19660 3.21077 3.22820 3.25333 3.27580 3.29434 3.33197 3.41585 3.46260 3.55326 3.60445 3.65276 3.68017 3.72191 3.75160 18.91423 18.98666 19.14603 56.76861</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="124">-14.54255 -14.54186 -10.38402 -10.36778 -10.36597 -10.35931 -10.35861 -10.31990 -10.31928 -10.31894 -10.31852 -10.31648 -10.31636 -10.31629 -10.31577 -10.31561 -10.31522 -10.31394 -10.31249 -10.31226 -10.31201 -10.31147 -10.31042 -10.31004 -10.30960 -10.30940 -10.30934 -10.30925 -10.30863 -10.30846 -10.30620 -10.30514 -6.89516 -6.82330 -4.91329 -4.90459 -4.90443 -1.94749 -1.94484 -1.94471 -1.93728 -1.93728 -1.17523 -1.06194 -0.98904 -0.97436 -0.95565 -0.93777 -0.92260 -0.90024 -0.89347 -0.86724 -0.85970 -0.84691 -0.83922 -0.83426 -0.82971 -0.82707 -0.80602 -0.75920 -0.74291 -0.73334 -0.72543 -0.71570 -0.70815 -0.70613 -0.69831 -0.69534 -0.67590 -0.67204 -0.66035 -0.62050 -0.61200 -0.60720 -0.60352 -0.60212 -0.59471 -0.59137 -0.58529 -0.57289 -0.57057 -0.55654 -0.55413 -0.54087 -0.54004 -0.53872 -0.53467 -0.53350 -0.52345 -0.51827 -0.51518 -0.51095 -0.50936 -0.50642 -0.50505 -0.49375 -0.48816 -0.48674 -0.47539 -0.46753 -0.46438 -0.46194 -0.44268 -0.43962 -0.43688 -0.43309 -0.42672 -0.42352 -0.42069 -0.40923 -0.40422 -0.39170 -0.37560 -0.37394 -0.36769 -0.34197 -0.33623 -0.32965 -0.32606 -0.31862 -0.29972 -0.29263 -0.28578 -0.28392</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="489">-0.01252 0.00645 0.01385 0.02741 0.04535 0.04853 0.05263 0.06737 0.07553 0.08633 0.09734 0.11990 0.13251 0.14123 0.14380 0.15134 0.15190 0.15908 0.16205 0.16650 0.16838 0.17128 0.17628 0.18148 0.18597 0.19252 0.20036 0.20150 0.20435 0.20919 0.21347 0.21981 0.22283 0.22526 0.22712 0.23723 0.24074 0.24251 0.24294 0.24842 0.25730 0.26402 0.26825 0.27457 0.29108 0.29856 0.30510 0.31118 0.31382 0.32556 0.33077 0.33935 0.34215 0.34283 0.34836 0.35054 0.35714 0.36295 0.36684 0.37166 0.37497 0.38202 0.38593 0.38951 0.39392 0.39705 0.40299 0.40635 0.41226 0.42191 0.42271 0.42936 0.43432 0.44329 0.44376 0.44638 0.45107 0.45726 0.46032 0.46826 0.47415 0.47968 0.48071 0.48544 0.48751 0.49233 0.49999 0.50474 0.51032 0.51427 0.51641 0.52058 0.52619 0.52702 0.53000 0.53141 0.53767 0.53943 0.54247 0.54360 0.55050 0.55298 0.55702 0.55904 0.56157 0.56681 0.57197 0.57336 0.57628 0.57939 0.58155 0.58352 0.58863 0.59304 0.60018 0.60216 0.61009 0.61211 0.61774 0.62034 0.62892 0.63238 0.63652 0.64423 0.64630 0.65308 0.65375 0.65701 0.66414 0.67162 0.67770 0.68073 0.68379 0.68731 0.69278 0.70314 0.70432 0.70859 0.71616 0.72019 0.72142 0.72684 0.73122 0.73324 0.73624 0.73861 0.73893 0.74304 0.74452 0.74528 0.75429 0.75851 0.76144 0.76401 0.76661 0.77000 0.77477 0.77839 0.78312 0.78653 0.78935 0.79296 0.79550 0.80196 0.80332 0.80683 0.81063 0.81907 0.82331 0.82665 0.83132 0.83446 0.83752 0.84574 0.84989 0.85558 0.86126 0.86307 0.86406 0.87042 0.87369 0.87735 0.88156 0.88661 0.89166 0.89752 0.89927 0.90196 0.90891 0.91443 0.92212 0.92560 0.92842 0.93236 0.94761 0.94933 0.96326 0.96532 0.96921 0.97773 0.98665 0.99149 0.99975 1.00876 1.01369 1.02523 1.02828 1.04581 1.05104 1.05740 1.07177 1.09429 1.10263 1.11094 1.11615 1.13373 1.14911 1.15834 1.17499 1.19322 1.19467 1.20416 1.20982 1.21841 1.22882 1.23482 1.24758 1.25474 1.26555 1.26633 1.27537 1.28999 1.29029 1.29549 1.30172 1.30537 1.31279 1.31684 1.32359 1.32655 1.32860 1.33518 1.33763 1.34485 1.35027 1.35674 1.35978 1.36380 1.36520 1.36837 1.37604 1.38166 1.39269 1.39682 1.39985 1.41560 1.42607 1.43091 1.43497 1.44763 1.46417 1.47738 1.48814 1.49328 1.54013 1.55159 1.55821 1.57125 1.57603 1.58933 1.60297 1.61807 1.62365 1.63423 1.64882 1.65300 1.67455 1.67808 1.68862 1.70060 1.70981 1.72080 1.73007 1.74435 1.75193 1.75347 1.75684 1.76520 1.77094 1.77612 1.78838 1.78964 1.79472 1.80400 1.80550 1.80917 1.81171 1.81553 1.81949 1.82425 1.82915 1.83169 1.83757 1.84242 1.84525 1.85293 1.85384 1.85673 1.85806 1.86141 1.86205 1.86780 1.86913 1.87309 1.87741 1.88125 1.88300 1.88799 1.89263 1.89751 1.90092 1.91277 1.91949 1.92445 1.92952 1.93355 1.93838 1.94203 1.94509 1.95678 1.96470 1.97586 1.98633 1.99375 1.99639 2.00649 2.01142 2.01593 2.02583 2.03007 2.03354 2.03619 2.04056 2.04678 2.05129 2.06015 2.06542 2.07100 2.07463 2.08269 2.09610 2.10614 2.11056 2.11261 2.12407 2.12608 2.13178 2.14246 2.16548 2.17399 2.17570 2.18127 2.18740 2.19379 2.19693 2.20390 2.20990 2.21858 2.22606 2.23115 2.23242 2.24210 2.25128 2.25511 2.25783 2.26305 2.27306 2.28497 2.29616 2.30579 2.31147 2.32128 2.32759 2.33572 2.34295 2.34663 2.36121 2.36630 2.37740 2.38351 2.38475 2.38891 2.39374 2.40085 2.40445 2.41080 2.42008 2.42280 2.42661 2.43089 2.44290 2.44692 2.45502 2.45935 2.46870 2.48122 2.49047 2.49717 2.50188 2.51607 2.52590 2.53350 2.55566 2.57672 2.58223 2.60532 2.61603 2.63225 2.64457 2.65467 2.66219 2.67653 2.68124 2.68301 2.68654 2.69433 2.70466 2.71020 2.71871 2.72686 2.73825 2.73970 2.74795 2.75377 2.77119 2.78621 2.78915 2.80363 2.81178 2.82250 2.82341 2.82749 2.83149 2.84145 2.84734 2.85652 2.86508 2.87448 2.88426 2.88991 2.93439 2.94037 2.94196 2.94591 2.96315 2.98117 2.98812 2.99342 3.00087 3.00627 3.01657 3.03558 3.04509 3.06336 3.07630 3.10984 3.12292 3.13058 3.16844 3.18961 3.19665 3.21530 3.22824 3.25339 3.28514 3.29435 3.33201 3.41586 3.46260 3.55327 3.60448 3.65279 3.68657 3.72195 3.75162 18.91423 18.98666 19.14603 56.76861</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">9.93199874e-01 1.99879486e+00 -2.14310486e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.64934125e+02 -3.56150555e+00 3.68691786e+02 -1.86406177e+01 -6.69406334e+00 2.76714659e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.4309 -0.0003 0.0001 0.0005 1.9809 3.7162 12.5972 20.2286 24.9274</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8666 6.1327 -5.2661 -22.1656 13.9100 -6.8529</array>
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               <property dictRef="cc:virtualorbs">
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
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                  <scalar dataType="xsd:string">15-Jul-2025</scalar>
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                        y3="4.093799"
                        z3="-0.339351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a50"
                        x3="-0.921559"
                        y3="3.32149"
                        z3="0.54076">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a51"
                        x3="-0.295168"
                        y3="2.446753"
                        z3="1.439899">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a52"
                        x3="1.080722"
                        y3="2.408578"
                        z3="1.399135">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a53"
                        x3="1.885637"
                        y3="3.141532"
                        z3="0.554787">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a54"
                        x3="1.235195"
                        y3="4.007441"
                        z3="-0.335581">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.658847"
                        y3="4.772697"
                        z3="-1.034494">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.01249"
                        y3="3.393971"
                        z3="0.535033">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="-0.886383"
                        y3="1.824086"
                        z3="2.1157">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="2.975148"
                        y3="3.049888"
                        z3="0.569019">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="1.823833"
                        y3="4.615777"
                        z3="-1.027226">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a41" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a55" order="S"/>
                  <bond atomRefs2="a49 a54" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a54 a59" order="S"/>
               </bondArray>
               <formula concise="C30H25BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">526.0498699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H20BIN2.C6H5/c1-27-14-15-28(24(27)25-26)19-12-13-21-18(16-19)8-5-11-23(21)22-10-4-7-17-6-2-3-9-20(17)22;1-2-4-6-5-3-1/h2-16H,25H2,1H3;1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:43,29,24,22,12,26,27,10,20,19,13,1,2,36,34,5,21,4,6,18,3,17,9,35,41,48,40,39;49,50,54,51,53,52/E:;(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:59nC3C3C3C3C3C3HHC3C3HC3C3HHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3HHNNB4HCHHHHIC3C3C3C2C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s5;s10;s9s12;s10;s12;s13;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21s22;s22;s24s26;s24;s26;s27;s29;;;s34;s34;s36;s6s34s35;s35s36;s35;s41;s40;s43;s43;s43;s41;s41;;s49;s50;s51;s52;s49s53;s49;s50;s51;s53;s54;/rC:.3587,.6062,-1.3858;1.5251,-.0808,-1.1797;1.5117,-1.4264,-.7219;.2546,-2.0713,-.5358;-.9433,-1.3458,-.7665;-.881,-.0326,-1.1554;.3811,1.6576,-1.6779;2.4795,.4231,-1.336;2.7167,-2.1421,-.4241;.2197,-3.4258,-.1049;-1.9092,-1.8292,-.605;1.3868,-4.1033,.1383;2.6364,-3.455,-.0142;-.7499,-3.9082,.0378;1.3591,-5.1427,.4716;3.5568,-3.996,.2175;4.039,-1.4614,-.5363;4.4165,-.4519,.4117;4.903,-1.7901,-1.5579;3.5886,-.0905,1.5119;5.6666,.2153,.2514;6.1514,-1.1386,-1.7026;4.6078,-2.5582,-2.2765;3.9737,.8896,2.3939;2.6339,-.5999,1.6521;6.0323,1.2314,1.1773;6.521,-.1526,-.8243;6.8125,-1.4207,-2.5247;5.2059,1.5646,2.2222;3.3209,1.154,3.2282;6.9902,1.7407,1.0446;7.4786,.3618,-.9368;5.4994,2.3453,2.9274;-2.3376,1.4947,-2.4486;-3.0619,.8888,-.4114;-3.5204,2.12,-2.2286;-1.6714,1.5042,-3.3053;-4.0963,2.7904,-2.8592;-2.074,.7359,-1.3254;-3.9473,1.7362,-.9759;-3.1917,.2578,1.0534;-2.1378,-.1786,1.4587;-5.1902,2.1534,-.3496;-4.9831,2.7555,.5442;-5.7652,2.7457,-1.0708;-5.7655,1.2659,-.053;-3.7301,1.0526,1.8026;-4.6308,-1.5265,.8082;-.16,4.0938,-.3394;-.9216,3.3215,.5408;-.2952,2.4468,1.4399;1.0807,2.4086,1.3991;1.8856,3.1415,.5548;1.2352,4.0074,-.3356;-.6588,4.7727,-1.0345;-2.0125,3.394,.535;-.8864,1.8241,2.1157;2.9751,3.0499,.569;1.8238,4.6158,-1.0272;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=e11_PhI_add2.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">12 12 12 12 12 12 1 1 12 12 1 12 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 1 1 14 14 11 1 12 1 1 1 1 127 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 1 1 0 0 1 0 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 1 1 2 2 3 1 0 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "e11_PhI_add2.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1622</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">1423</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1423</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2217</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1622</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3629.3008839926</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">F</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">-0.0613919834</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">C30H25BIN2(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">0.1710132 0.0601746 0.0510174</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1566 1561 1561 1565 1566 MxSgAt= 59 MxSgA2= 59.</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">-1589.74620663896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.06537818589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319171546923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39451659798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329138412093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39484714041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330542428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39492001931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072878904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493377984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013760534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493453343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000753589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493473997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493480462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493484214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493487268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493488562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493488955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493489002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.39493489023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</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">-1590.39493489</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7611</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.398796126378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.088763685159e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.269206298308e+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=  1567567732 LenY=  1564935226</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">0.7611</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="59">C C C C C C H H C C H C C H H H C C C C C C H C H C C H C H H H H C C C H H N N B H C H H H H I C C C C C C H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="59">13 13 13 13 13 13 1 1 13 13 1 13 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 1 1 14 14 11 1 13 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00001 -0.00010 0.00008 -0.00004 0.00004 -0.00008 -0.00003 -0.00001 -0.00008 0.00003 -0.00001 -0.00002 0.00008 -0.00000 0.00000 -0.00001 0.00010 -0.00026 -0.00011 0.00134 0.00008 0.00009 0.00000 0.00312 0.00012 0.00016 -0.00012 -0.00002 0.00007 0.00056 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00007 0.00006 0.00013 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00624 0.04572 0.01472 0.34586 0.01043 0.04297 0.00119 0.00286 0.01071 0.01005 0.00293</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.01553 -0.10767 0.08730 -0.04585 0.04591 -0.08868 -0.14209 -0.02495 -0.08632 0.03126 -0.02725 -0.02361 0.09283 -0.02220 0.01771 -0.02302 0.11110 -0.29286 -0.12338 1.50144 0.09448 0.10117 0.02161 3.50615 0.54482 0.17483 -0.13405 -0.10938 0.07651 2.48145 -0.10938 0.04909 0.06472 -0.01071 0.01077 -0.00091 -0.00935 0.01092 0.02165 0.01816 0.18860 0.01918 0.01337 0.00258 -0.00079 -0.00033 0.14952 -0.00003 -7.01186 51.40062 16.55362 388.81413 11.72409 48.30444 5.31578 12.79342 47.85399 44.90441 13.08798</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00554 -0.03842 0.03115 -0.01636 0.01638 -0.03164 -0.05070 -0.00890 -0.03080 0.01115 -0.00973 -0.00842 0.03312 -0.00792 0.00632 -0.00821 0.03964 -0.10450 -0.04402 0.53575 0.03371 0.03610 0.00771 1.25108 0.19441 0.06238 -0.04783 -0.03903 0.02730 0.88544 -0.03903 0.01752 0.02309 -0.00382 0.00384 -0.00032 -0.00334 0.00390 0.00772 0.00648 0.06730 0.00685 0.00477 0.00092 -0.00028 -0.00012 0.05335 -0.00001 -2.50201 18.34102 5.90674 138.73855 4.18345 17.23623 1.89680 4.56501 17.07549 16.02301 4.67012</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="59">0.00518 -0.03591 0.02912 -0.01530 0.01531 -0.02958 -0.04740 -0.00832 -0.02879 0.01043 -0.00909 -0.00788 0.03096 -0.00740 0.00591 -0.00768 0.03706 -0.09769 -0.04116 0.50083 0.03152 0.03375 0.00721 1.16953 0.18173 0.05832 -0.04471 -0.03648 0.02552 0.82772 -0.03648 0.01637 0.02159 -0.00357 0.00359 -0.00030 -0.00312 0.00364 0.00722 0.00606 0.06291 0.00640 0.00446 0.00086 -0.00026 -0.00011 0.04988 -0.00001 -2.33891 17.14540 5.52169 129.69443 3.91074 16.11263 1.77315 4.26743 15.96237 14.97850 4.36568</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="59">-0.003032 -0.002701 -0.001773 -0.000891 -0.000710 -0.000240 -0.002822 -0.001831 -0.000660 -0.000785 -0.000040 -0.000364 -0.000746 -0.000343 -0.000330 -0.000308 -0.000529 0.000995 0.000081 0.005306 0.000682 -0.000126 -0.000138 0.010656 -0.001600 0.001187 0.000682 0.000123 0.003621 0.004200 0.001582 0.000559 0.002762 0.000160 0.001406 0.000494 -0.000203 0.000310 0.000449 0.001080 0.001676 0.001800 0.000927 0.001263 0.000610 0.000720 0.002000 0.000444 0.023848 -0.022056 0.109471 -0.243478 0.007007 -0.030389 0.001448 0.009591 0.021032 0.010502 -0.002355</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="59">-0.001452 0.000479 0.001763 0.001650 0.000653 0.000084 -0.002847 -0.000810 0.001540 0.000965 0.000478 0.001068 0.000968 0.000756 0.000665 0.000726 0.001133 0.000005 -0.000008 0.000904 -0.000004 0.000167 0.000154 -0.003296 0.006652 -0.000742 -0.000471 -0.000147 -0.001867 -0.004783 -0.000745 -0.000346 -0.001517 -0.000879 -0.000712 -0.000749 -0.000737 -0.000465 -0.000618 -0.000717 -0.000494 0.000220 -0.000517 -0.000644 -0.000374 -0.000368 -0.000859 -0.000026 -0.014874 0.011685 -0.058342 0.121783 -0.017013 0.015798 -0.000943 -0.004753 -0.010738 -0.006604 0.000451</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="59">0.004484 0.002222 0.000010 -0.000759 0.000057 0.000156 0.005668 0.002641 -0.000880 -0.000180 -0.000438 -0.000704 -0.000222 -0.000413 -0.000335 -0.000419 -0.000604 -0.001000 -0.000073 -0.006210 -0.000678 -0.000041 -0.000016 -0.007360 -0.005052 -0.000445 -0.000211 0.000025 -0.001753 0.000583 -0.000837 -0.000214 -0.001246 0.000719 -0.000693 0.000255 0.000940 0.000156 0.000169 -0.000364 -0.001182 -0.002019 -0.000410 -0.000619 -0.000236 -0.000352 -0.001142 -0.000418 -0.008974 0.010371 -0.051129 0.121694 0.010006 0.014591 -0.000505 -0.004839 -0.010294 -0.003898 0.001904</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="59">0.000988 -0.000595 -0.000259 0.000635 0.001234 0.001502 0.000634 -0.001400 -0.000814 0.000326 0.000993 -0.000013 -0.000377 0.000424 -0.000011 -0.000448 -0.001952 -0.001983 -0.000483 -0.010008 -0.001788 -0.001320 -0.000407 -0.009568 -0.004884 -0.001483 -0.000206 -0.000379 -0.000083 -0.005122 -0.000016 -0.000312 0.000300 0.000243 0.001042 -0.000028 0.000152 -0.000063 0.001151 0.000366 0.001455 0.002766 0.000089 -0.000079 -0.000048 0.000192 0.000847 0.000600 -0.006503 -0.029425 -0.027501 -0.440440 0.025256 -0.023582 -0.000180 -0.002612 0.006138 0.010459 0.003542</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="59">0.002111 -0.000568 -0.000113 0.000367 0.000842 0.001845 0.002159 -0.002170 -0.000348 0.000094 0.000537 0.000017 -0.000099 0.000105 0.000001 -0.000100 -0.000323 -0.001551 -0.000631 0.002809 -0.000248 0.000226 -0.000352 0.001365 -0.000421 0.000606 -0.000883 -0.000414 0.000369 0.006749 -0.000145 -0.000437 0.001333 0.001303 0.001299 0.000977 0.000947 0.000676 0.001911 0.001023 0.000413 0.000271 0.000450 0.000275 0.000383 0.000260 -0.000169 0.000141 0.001649 0.032873 0.020821 0.453922 -0.036514 0.026645 -0.000067 0.001815 -0.007843 -0.013348 -0.004012</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="59">0.003972 0.003937 0.002512 0.001275 0.001587 0.001913 0.001880 0.003080 0.001066 0.000719 0.000712 0.000246 0.000742 0.000332 0.000165 0.000277 0.000164 0.001270 0.000738 -0.001419 -0.000995 -0.000755 0.000487 0.000656 -0.000151 -0.001953 0.000720 0.000232 -0.000318 -0.003423 -0.000071 0.000168 0.000077 0.000398 0.000501 0.000026 0.000287 -0.000047 0.001223 0.000211 0.000157 0.000166 0.000031 -0.000024 -0.000020 0.000038 -0.000109 0.000095 -0.044227 -0.016656 -0.056282 -0.538225 -0.105582 -0.019469 -0.002360 -0.000787 -0.002034 -0.006996 -0.006557</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">0.9058 0.2354 -0.3524 -0.3585 0.869 -0.3411 0.2259 0.4352 0.8715</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0034 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.483 -0.459 0.941</vector3>
                     <vector3 dictRef="g:coupling.g">-0.172 -0.164 0.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.153 0.314</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">0.8391 0.4713 -0.2717 -0.5348 0.6234 -0.5704 -0.0995 0.624 0.7751</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0026 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.383 -0.351 0.733</vector3>
                     <vector3 dictRef="g:coupling.g">-0.137 -0.125 0.262</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.128 -0.117 0.245</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.745 0.4168 -0.5208 0.665 -0.4034 0.6284 -0.0518 0.8146 0.5778</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.247 -0.231 0.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.082 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.077 0.159</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2812 -0.3258 0.9027 0.9344 -0.3072 0.1802 0.2186 0.8941 0.3908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.179 -0.138 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.049 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.046 0.106</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">0.7678 -0.6059 0.2081 -0.4948 -0.3544 0.7934 0.407 0.7122 0.5719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.195 -0.158 0.353</vector3>
                     <vector3 dictRef="g:coupling.g">-0.07 -0.056 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.053 0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5533 -0.316 0.7708 -0.6401 0.7534 -0.1506 0.5331 0.5767 0.6191</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.211 0.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.075 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.07 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7889 -0.6116 -0.0605 0.5692 0.7642 -0.3033 0.2317 0.2048 0.951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0031 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.856 -1.665 3.521</vector3>
                     <vector3 dictRef="g:coupling.g">-0.662 -0.594 1.256</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.619 -0.555 1.175</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8319 0.5547 0.0178 -0.4407 0.6797 -0.5864 -0.3373 0.4799 0.8099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0026 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.5 -1.366 2.866</vector3>
                     <vector3 dictRef="g:coupling.g">-0.535 -0.487 1.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.5 -0.456 0.956</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">0.0988 -0.3261 0.9401 0.9507 0.3102 0.0077 -0.2941 0.893 0.3407</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.173 -0.125 0.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.044 0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.042 0.099</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9733 -0.2111 0.0906 -0.1705 -0.3997 0.9006 0.1539 0.892 0.425</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.114 -0.069 0.183</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.025 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.023 0.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1165 -0.5423 0.8321 0.8202 -0.4199 -0.3885 0.5601 0.7277 0.3959</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.429 0.87</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.153 0.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.143 0.29</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0501 -0.1351 0.9896 0.9987 3.0E-4 0.0506 -0.0071 0.9908 0.1349</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.049 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.017 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.016 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9475 0.2691 -0.1727 0.2668 -0.3675 0.8909 -0.1762 0.8903 0.42</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.075 0.187</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.027 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.025 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3552 -0.3485 0.8674 0.8811 -0.185 -0.4352 0.3121 0.9189 0.2413</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.258 0.527</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.092 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.086 0.176</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0865 -0.1593 0.9834 0.9962 -0.0031 0.0871 -0.0108 0.9872 0.1589</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.176 0.369</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.063 0.132</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.059 0.123</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">-0.2541 -0.3045 0.918 0.9049 0.2601 0.3368 -0.3414 0.9163 0.2095</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.258 -0.253 0.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.09 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.084 0.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8312 0.5367 0.1453 -0.0651 -0.1656 0.984 -0.5522 0.8274 0.1027</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -6.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.082 0.33</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.029 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.027 0.11</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">0.2499 -0.3424 0.9057 0.6517 0.7513 0.1042 0.7161 -0.5642 -0.4109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.256 -0.207 0.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.074 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.069 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2435 -0.5734 0.7823 0.7886 0.5865 0.1845 -0.5646 0.572 0.595</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.057 0.166</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.02 0.059</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.019 0.055</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">0.5772 0.584 -0.5708 0.2626 0.5291 0.8069 0.7733 -0.6156 0.152</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0062 0.0138</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.02 -0.836 1.855</vector3>
                     <vector3 dictRef="g:coupling.g">-0.364 -0.298 0.662</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.279 0.619</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4836 0.6759 0.5561 -0.4766 -0.3296 0.815 0.7342 -0.6592 0.1628</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -1.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.282 -0.018 0.3</vector3>
                     <vector3 dictRef="g:coupling.g">-0.101 -0.006 0.107</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.006 0.1</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">0.6675 0.6927 0.2733 -0.4684 0.1053 0.8772 -0.5788 0.7135 -0.3948</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -3.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.034 0.222</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.012 0.079</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.011 0.074</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6996 -0.1022 0.7072 0.5327 0.7343 -0.4208 -0.4763 0.6711 0.5681</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.232 -0.224 0.456</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.08 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.075 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3855 0.7095 -0.5899 0.2376 0.5415 0.8065 0.8916 -0.4511 0.0402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0065 0.0156</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.213 -0.875 2.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.433 -0.312 0.745</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.405 -0.292 0.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2885 0.1309 0.9485 0.8599 0.4004 -0.3168 -0.4212 0.907 0.0029</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0037 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.775 -1.984 4.759</vector3>
                     <vector3 dictRef="g:coupling.g">-0.99 -0.708 1.698</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.926 -0.662 1.587</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">0.197 0.7652 0.6129 0.6933 0.3333 -0.6389 0.6932 -0.5508 0.4648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -1.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.011 0.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.004 0.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.004 0.124</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2677 -0.6435 0.7171 0.5745 0.7041 0.4173 0.7735 -0.3003 -0.5582</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -2.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.159 -0.029 0.188</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.01 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.01 0.063</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">0.6721 0.6938 0.2588 0.2747 -0.5582 0.7829 0.6876 -0.4551 -0.5657</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.228 -0.153 0.381</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.054 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.051 0.127</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">-0.031 0.7563 0.6534 -0.0647 -0.6539 0.7538 0.9974 -0.0189 0.0692</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0015 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.202 0.489</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.072 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.068 0.163</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3632 0.927 0.0936 -0.555 0.1345 0.8209 0.7484 -0.3501 0.5633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0045 0.0117</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.807 -2.423 6.23</vector3>
                     <vector3 dictRef="g:coupling.g">-1.358 -0.865 2.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.27 -0.808 2.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0551 0.464 0.8841 -0.0232 0.8858 -0.4634 0.9982 -0.005 -0.0596</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.471 -0.377 0.849</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.135 0.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.126 0.283</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0509 0.8653 -0.4986 0.4859 0.4147 0.7693 0.8725 -0.2815 -0.3993</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.246 -0.213 0.459</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.076 0.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.071 0.153</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2944 0.1126 0.949 -0.0298 0.9915 -0.1269 0.9552 0.0656 0.2885</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.88 -0.819 1.7</vector3>
                     <vector3 dictRef="g:coupling.g">-0.314 -0.292 0.606</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.294 -0.273 0.567</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3111 0.8458 -0.4334 0.7229 -0.5066 -0.4698 0.6169 0.1671 0.7691</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.115 0.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.041 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.038 0.083</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">-0.4265 -0.0144 0.9044 -0.3164 0.9391 -0.1343 0.8473 0.3435 0.4051</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.176 -0.152 0.329</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.054 0.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.051 0.11</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">0.1675 0.9681 -0.1866 -0.6413 0.2507 0.7252 0.7488 -0.0018 0.6628</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.102 -0.08 0.182</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.029 0.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.034 -0.027 0.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.0888 0.9735 -0.2108 0.8694 -0.179 -0.4606 0.4861 0.1424 0.8622</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.419 -0.393 0.812</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.14 0.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.131 0.271</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">0.2281 0.9578 -0.1747 -0.6267 0.2818 0.7265 0.7451 -0.0562 0.6645</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.252 -0.238 0.49</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.085 0.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.079 0.163</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.524 -0.3409 0.7805 -0.5412 0.8409 0.0039 0.6577 0.4203 0.6252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.064 -0.052 0.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.017 0.039</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.428 -0.1695 0.8877 -0.2305 0.9702 0.0741 0.8739 0.1729 0.4544</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.035 -0.03 0.065</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.011 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.01 0.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3768 0.5531 0.743 -0.2636 0.705 -0.6584 0.888 0.4439 0.1198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.218 -0.203 0.421</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.072 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.068 0.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1447 0.1046 0.9839 -0.5859 0.7923 -0.1704 0.7974 0.6011 0.0533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0019 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.089 -0.993 2.082</vector3>
                     <vector3 dictRef="g:coupling.g">-0.389 -0.354 0.743</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.363 -0.331 0.695</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">-0.2785 -0.1666 0.9459 -0.1045 0.9843 0.1426 0.9547 0.0591 0.2915</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.07 0.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.025 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.023 0.048</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">-0.0957 0.5484 0.8307 0.1125 0.8351 -0.5384 0.989 -0.0419 0.1416</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.356 -0.341 0.697</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.122 0.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.114 0.232</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">-0.3479 0.1658 0.9228 0.1016 0.9851 -0.1387 0.932 -0.0455 0.3595</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.205 -0.201 0.406</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.072 0.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.067 0.135</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">-0.2682 0.3891 0.8813 -0.0586 0.9065 -0.418 0.9616 0.1637 0.2204</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.212 0.433</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.076 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.071 0.144</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">-0.0916 0.5153 0.8521 -0.2548 0.8151 -0.5203 0.9627 0.2647 -0.0566</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.635 -0.562 1.197</vector3>
                     <vector3 dictRef="g:coupling.g">-0.226 -0.201 0.427</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.212 -0.188 0.399</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">-0.2107 0.0826 0.9741 -0.5335 0.8252 -0.1854 0.8191 0.5587 0.1299</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.047 -0.047 0.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.017 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.016 0.031</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0453 0.7315 0.6804 0.8925 0.2763 -0.3564 0.4487 -0.6234 0.6404</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0564 0.0212 0.0352</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.57 2.842 4.728</vector3>
                     <vector3 dictRef="g:coupling.g">-2.701 1.014 1.687</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.525 0.948 1.577</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">0.8624 0.315 -0.3964 0.044 0.7333 0.6785 0.5044 -0.6026 0.6185</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0479 -0.0055 0.0534</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.429 -0.737 7.167</vector3>
                     <vector3 dictRef="g:coupling.g">-2.294 -0.263 2.557</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.145 -0.246 2.391</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">0.0276 0.7347 0.6778 -0.277 -0.6459 0.7114 0.9605 -0.2074 0.1857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1113 -0.0081 0.1194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.935 -1.092 16.027</vector3>
                     <vector3 dictRef="g:coupling.g">-5.329 -0.39 5.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.982 -0.364 5.346</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">0.8879 0.2837 -0.3622 0.0479 0.7259 0.6861 0.4576 -0.6265 0.6309</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5694 -0.416 0.9854</vector3>
                     <vector3 dictRef="g:coupling.mhz">-76.408 -55.827 132.235</vector3>
                     <vector3 dictRef="g:coupling.g">-27.264 -19.92 47.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-25.487 -18.622 44.109</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">0.0477 0.7432 0.6673 0.9304 -0.2762 0.241 -0.3635 -0.6094 0.7047</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1102 -0.01 0.1201</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.787 -1.335 16.122</vector3>
                     <vector3 dictRef="g:coupling.g">-5.276 -0.476 5.753</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.932 -0.445 5.378</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">0.914 0.2468 -0.3219 0.0462 0.725 0.6872 0.403 -0.643 0.6513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0461 -0.0042 0.0503</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.192 -0.558 6.75</vector3>
                     <vector3 dictRef="g:coupling.g">-2.209 -0.199 2.408</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.065 -0.186 2.251</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.039 0.7389 0.6727 0.9478 0.1858 -0.2591 0.3165 -0.6477 0.693</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 0.0014 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.655 0.764 0.891</vector3>
                     <vector3 dictRef="g:coupling.g">-0.591 0.273 0.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.552 0.255 0.297</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0526 0.7579 0.6503 -0.2101 -0.6282 0.7492 0.9763 -0.176 0.1262</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0047 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.993 -2.501 5.494</vector3>
                     <vector3 dictRef="g:coupling.g">-1.068 -0.892 1.96</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.998 -0.834 1.833</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">0.0671 0.6255 0.7773 -0.2847 0.7587 -0.5859 0.9563 0.182 -0.229</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0115 0.0241</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.727 -6.12 12.847</vector3>
                     <vector3 dictRef="g:coupling.g">-2.4 -2.184 4.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.244 -2.041 4.285</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1454 0.6419 0.7529 -0.5963 0.6641 -0.451 0.7895 0.3833 -0.4793</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0124 -0.0112 0.0237</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.638 -5.999 12.637</vector3>
                     <vector3 dictRef="g:coupling.g">-2.369 -2.141 4.509</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.214 -2.001 4.215</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT46872.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-15T18:42:34.000</scalar>
               </property>
               <property dictRef="cc:popanal">
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               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1300">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1299">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
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               </module>
            </module>
         </module>
      </module>
   </module>
</module>
