<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODO01</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CECILIA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">coments</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Oct-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">73</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">73</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">128</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">680</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">213</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">213</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H38BN2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H38BN2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/Def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
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                      id="zmat"
                      spinMultiplicity="2">
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H31BN2.C5H7O4/c1-15-11-17(3)21(18(4)12-15)24(23-25(7)9-10-26(23)8)22-19(5)13-16(2)14-20(22)6;1-8-4(6)3-5(7)9-2/h9-14,24H,1-8H3;3H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,45,33,37,49,53,25,29,2,1,10,11,18,19,12,20,8,9,16,17,7,15,3,6,23,24;66,67,58,60,61,62,64,63,65/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(25,26);(1,2)(4,5)(6,7)(8,9)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.4;3.3,4.3,5.3,6.1,7.1/rA:73nC3C3C3HHB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHNNCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;;s2;s1;s3;s6;s7;s7;s8;s9;s10s11;s10;s11;s6;s15;s15;s16;s17;s18s19;s18;s19;s2s3;s1s3;s23;s25;s25;s25;s24;s29;s29;s29;s8;s33;s33;s33;s9;s37;s37;s37;s12;s41;s41;s41;s20;s45;s45;s45;s16;s49;s49;s49;s17;s53;s53;s53;s6;;s58;s58;s58;s60;s60;s61;s61;s63;s65;s66;s66;s66;s67;s67;s67;/rC:.3389,4.0704,-.0837;-.6456,3.8354,.8187;-.0884,1.8647,-.1005;-1.1871,4.5136,1.471;.8308,4.9935,-.3746;.0092,.3168,-.5752;1.4553,-.368,-.2316;2.3352,.0162,.8052;1.8735,-1.44,-1.0638;3.5713,-.6253,.9727;3.1068,-2.0635,-.8646;3.9837,-1.6658,.1465;4.2268,-.3078,1.7906;3.3931,-2.8933,-1.5195;-1.3688,-.5066,-.2513;-2.5302,-.1952,-1.0047;-1.5044,-1.5011,.7478;-3.7463,-.8429,-.7594;-2.7353,-2.1335,.9638;-3.8737,-1.8241,.2222;-4.6231,-.5723,-1.3573;-2.8066,-2.8944,1.7482;-.8952,2.4785,.794;.6619,2.8521,-.6399;-1.8662,1.8244,1.658;-2.1497,2.5274,2.4507;-2.7543,1.5189,1.0904;-1.4249,.9276,2.1067;1.6928,2.6392,-1.6393;2.1183,3.61,-1.919;2.4777,1.9843,-1.2385;1.2572,2.1497,-2.5196;1.9931,1.0943,1.8125;2.6607,1.0382,2.6841;2.0929,2.1116,1.4002;.963,.9968,2.1846;.9871,-1.9584,-2.17;1.4305,-2.8398,-2.6547;-.0079,-2.236,-1.7908;.8175,-1.1897,-2.94;5.3172,-2.344,.328;5.9941,-2.1236,-.5134;5.8151,-2.0143,1.2514;5.2064,-3.4384,.3756;-5.178,-2.5434,.45;-5.2375,-3.456,-.1658;-5.2912,-2.8507,1.5002;-6.039,-1.9126,.1835;-2.5156,.8567,-2.0907;-2.1994,1.8426,-1.7134;-1.8094,.5932,-2.8921;-3.5135,.9777,-2.536;-.359,-1.9163,1.6424;.4346,-2.4303,1.0814;.1229,-1.0542,2.1252;-.7097,-2.5933,2.4348;.0385,.4857,-1.7953;.0805,.6105,-4.5233;-.6531,-.1913,-4.6291;1.3448,.3432,-5.2252;-.5857,1.9135,-4.5639;2.2746,1.0944,-5.395;1.3942,-.9536,-5.628;-1.7414,2.0642,-4.193;.1677,2.9415,-4.9468;2.5597,-1.3301,-6.3308;-.436,4.2202,-4.9034;2.48,-2.409,-6.5093;2.6313,-.7941,-7.2896;3.4659,-1.111,-5.7477;-.7691,4.4632,-3.8838;.3325,4.93,-5.2293;-1.3062,4.2695,-5.5741;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=49_2COOME_p.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=49_2COOME_p.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">12 12 12 1 1 11 12 12 12 12 12 12 1 1 12 12 12 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">0 0 0 1 1 3 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">1 1 1 2 2 3 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 23 24 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49 51 53 53 53 58 58 58 60 60 61 61 63 65 66 66 66 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 5 24 4 23 6 23 24 7 15 57 8 9 10 33 11 37 12 13 12 14 41 16 17 18 49 19 53 20 21 20 22 45 25 29 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52 64 54 55 56 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="75">1.356 1.0857 1.3777 1.0857 1.38 1.622 1.352 1.3523 1.6365 1.6377 1.2321 1.4131 1.4201 1.4027 1.5146 1.3962 1.5094 1.3911 1.0952 1.3963 1.0952 1.507 1.4189 1.4162 1.3996 1.512 1.4006 1.5115 1.3937 1.0952 1.3935 1.0951 1.5069 1.4551 1.4515 1.0968 1.0974 1.0955 1.0963 1.0981 1.0973 1.0993 1.1022 1.0996 1.0993 1.1004 1.1011 1.1021 1.0996 1.101 1.1026 1.1001 1.1001 1.102 1.1002 1.0994 1.9649 1.0994 1.0994 1.0996 1.0918 1.4705 1.4641 1.2074 1.3588 1.223 1.3307 1.4122 1.4147 1.0964 1.1009 1.0996 1.0999 1.0957 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">2 2 5 1 1 4 6 6 23 3 3 3 7 7 15 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 3 1 1 3 23 23 23 26 26 27 24 24 24 30 30 31 8 8 8 34 34 35 9 9 9 38 38 39 12 12 12 42 42 43 20 20 20 46 46 47 16 16 16 50 50 51 49 17 17 17 54 54 55 59 59 60 58 58 62 58 58 64 60 51 61 63 63 63 68 68 69 65 65 65 71 71 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 51 53 53 53 53 53 53 58 58 58 60 60 60 61 61 61 63 64 65 66 66 66 66 66 66 67 67 67 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">5 24 24 4 23 23 23 24 24 7 15 57 15 57 57 8 9 9 10 33 33 11 37 37 12 13 13 12 14 14 11 41 41 16 17 17 18 49 49 19 53 53 20 21 21 20 22 22 19 45 45 3 25 25 3 29 29 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 64 54 55 56 55 56 56 60 61 61 62 63 63 64 65 65 66 61 67 68 69 70 69 70 70 71 72 73 72 73 73</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="130">130.8917 106.5935 122.5147 130.8228 106.8501 122.3271 131.5154 123.138 105.2781 113.0222 111.7925 99.2313 119.4476 104.1431 106.5459 126.1959 116.9387 116.8609 120.7985 122.7401 116.4348 120.9065 121.0552 118.0257 122.1671 118.9436 118.8819 122.0642 118.9466 118.9887 117.1887 121.8267 120.9845 118.253 124.9739 116.7637 121.105 121.7475 117.1434 120.6691 122.5401 116.782 121.914 119.0523 119.0336 122.3825 118.7788 118.8376 117.1644 121.4409 121.3788 110.5052 123.5143 125.9475 110.7708 125.0414 124.1632 108.2695 110.9808 110.0216 110.0651 109.4386 108.0563 108.7478 110.112 109.6231 110.1089 110.1499 108.0929 110.7236 112.8152 111.934 106.7791 107.2227 107.0488 111.2047 111.4088 111.2952 108.3264 108.2727 106.1295 111.1905 111.5218 111.3127 107.6428 107.0729 107.894 110.9434 111.5147 111.5392 107.2396 107.2807 108.1153 112.2847 111.2717 111.0268 106.2266 107.4955 108.2997 108.9768 111.9284 112.1286 110.7312 105.9189 108.0603 107.8268 113.4509 110.1885 122.6693 128.042 110.255 121.6024 122.0873 115.9671 121.8078 115.5936 98.1216 116.6046 106.4641 110.938 111.2953 109.9965 110.016 108.1353 110.9376 106.0946 111.0686 110.1788 108.4074 110.1536</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">5 5 24 24 2 2 5 5 1 1 4 4 23 23 23 24 24 24 6 6 24 24 6 6 23 23 3 3 15 15 57 57 3 3 7 7 57 57 6 6 9 9 6 6 8 8 7 7 33 33 7 7 7 10 10 10 7 7 37 37 7 7 7 11 11 11 8 8 13 13 9 9 14 14 10 10 10 11 11 11 6 6 17 17 6 6 16 16 15 15 49 49 15 15 15 18 18 18 15 15 53 53 15 15 15 19 19 19 16 16 21 21 17 17 22 22 18 18 18 19 19 19 2 2 2 3 3 3 1 1 1 3 3 3 16 50 52 49 59 59 61 61 59 59 60 60 58 62 58 65 58 64 60 60 60 61 61 61</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 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 49 49 49 51 58 58 58 58 58 58 58 58 60 60 61 61 61 61 63 63 63 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">2 2 2 2 24 24 24 24 23 23 23 23 6 6 6 6 6 6 23 23 23 23 24 24 24 24 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 33 33 33 33 33 33 11 11 11 11 37 37 37 37 37 37 12 12 12 12 12 12 12 12 41 41 41 41 41 41 16 16 16 16 17 17 17 17 18 18 18 18 49 49 49 49 49 49 19 19 19 19 53 53 53 53 53 53 20 20 20 20 20 20 20 20 45 45 45 45 45 45 25 25 25 25 25 25 29 29 29 29 29 29 51 51 51 64 60 60 60 60 61 61 61 61 63 63 64 64 65 65 66 66 66 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">4 23 4 23 3 29 3 29 3 25 3 25 7 15 57 7 15 57 2 25 2 25 1 29 1 29 8 9 8 9 8 9 16 17 16 17 16 17 10 33 10 33 11 37 11 37 12 13 12 13 34 35 36 34 35 36 12 14 12 14 38 39 40 38 39 40 11 41 11 41 10 41 10 41 42 43 44 42 43 44 18 49 18 49 19 53 19 53 20 21 20 21 50 51 52 50 51 52 20 22 20 22 54 55 56 54 55 56 19 45 19 45 18 45 18 45 46 47 48 46 47 48 26 27 28 26 27 28 30 31 32 30 31 32 64 64 64 61 62 63 62 63 64 65 64 65 66 66 51 51 67 67 68 69 70 71 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">0.2156 -179.8719 -179.6913 0.2212 -0.4513 -178.7064 179.6321 1.3771 0.0767 178.0971 179.9983 -1.9813 -117.5823 20.5923 132.6604 65.8935 -155.9318 -43.8638 -177.3281 4.7107 -0.3448 -178.306 177.7916 -3.935 0.4889 178.7623 25.9877 -153.2166 -108.6903 72.1055 132.6558 -46.5484 70.051 -108.7968 -154.7628 26.3893 -37.3472 143.8049 -177.9856 3.9589 1.2192 -176.8363 178.4898 -2.8253 -0.7903 177.8945 -0.5897 -179.5857 177.5837 -1.4122 163.585 -76.8106 44.006 -14.5497 105.0546 -134.1288 -0.3004 179.4392 -179.024 0.7155 -175.19 -54.2344 64.0008 3.5317 124.4873 -117.2775 -0.5111 179.6131 178.4855 -1.3903 0.9525 -179.1706 -178.7869 1.09 -111.8831 8.2697 128.8258 68.2457 -171.6015 -51.0453 -178.7084 0.5306 0.2343 179.4732 178.8738 -0.0089 0.0105 -178.8722 -0.451 179.6561 -179.7237 0.3834 -57.7514 61.1707 -178.1233 121.5163 -119.5616 1.1444 -0.0542 -179.6718 178.8907 -0.7269 -67.3143 51.5593 172.0416 113.7622 -127.3642 -6.8819 0.3931 -178.1753 -179.7141 1.7175 -0.1432 178.4262 179.4742 -1.9564 90.5636 -149.9659 -28.975 -87.9446 31.5259 152.5168 -13.5883 107.3123 -133.1463 164.1211 -74.9782 44.5632 -3.6298 117.0963 -124.1087 178.3421 -60.9318 57.8632 -175.69 -53.2022 62.0137 150.0358 171.9651 -11.6809 35.4929 -148.1531 28.5677 -155.6286 166.2548 -17.9415 179.305 -4.0661 27.5033 -148.0569 -175.8204 -0.0039 175.5245 -64.8142 55.639 59.2024 178.8591 -61.4424</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">715</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">680</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1141</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">715</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3973.7418376109</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">73</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 223 out of a maximum of 373</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="213">0.00030 0.00036 0.00076 0.00109 0.00301 0.00334 0.00387 0.00477 0.00577 0.00608 0.00664 0.00760 0.00909 0.00957 0.01163 0.01290 0.01344 0.01432 0.01435 0.01537 0.01564 0.01589 0.01684 0.01716 0.01803 0.01992 0.02105 0.02133 0.02142 0.02158 0.02173 0.02198 0.02212 0.02331 0.02402 0.02439 0.02631 0.02860 0.03236 0.03718 0.03792 0.03996 0.04126 0.04778 0.04915 0.05161 0.06206 0.06479 0.06600 0.06745 0.06885 0.06948 0.07008 0.07052 0.07082 0.07096 0.07175 0.07241 0.07302 0.07362 0.07419 0.07549 0.07683 0.07745 0.08109 0.09497 0.09568 0.10184 0.10338 0.10519 0.10678 0.11482 0.12017 0.14610 0.14928 0.14988 0.15530 0.15664 0.15737 0.15894 0.15926 0.15951 0.15965 0.15983 0.15991 0.15999 0.16002 0.16003 0.16011 0.16026 0.16038 0.16048 0.16065 0.16071 0.16106 0.16117 0.16168 0.16175 0.16206 0.16231 0.16289 0.16335 0.16518 0.16603 0.16742 0.17009 0.17728 0.18280 0.18414 0.19562 0.21264 0.21780 0.22258 0.22589 0.22891 0.23058 0.23103 0.23433 0.23534 0.23643 0.23701 0.23935 0.24518 0.24719 0.24843 0.24963 0.25150 0.25248 0.25505 0.26525 0.26961 0.28339 0.28504 0.29674 0.31068 0.31129 0.31299 0.31627 0.31742 0.31823 0.32084 0.32246 0.32414 0.33400 0.33472 0.33498 0.33506 0.33578 0.33668 0.33675 0.33692 0.33701 0.33734 0.33766 0.33789 0.33802 0.33842 0.33863 0.33916 0.33959 0.34036 0.34045 0.34089 0.34102 0.34166 0.34226 0.34230 0.34260 0.34281 0.34416 0.34447 0.34529 0.34921 0.35104 0.35239 0.35318 0.35766 0.36194 0.36595 0.37367 0.37827 0.38903 0.39219 0.39810 0.40271 0.41241 0.41748 0.42504 0.42848 0.43987 0.44413 0.45557 0.45933 0.46221 0.46601 0.46752 0.48484 0.48746 0.50039 0.50378 0.52966 0.53196 0.55599 0.57193 0.60993 0.63237 0.75716 0.82090 0.91592 1.00075 1.01484 2.45533 8.64417</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.54655957e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000035 0.000004 0.001771 0.000435</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.402667e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">1 1 1 2 2 3 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 23 24 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49 51 53 53 53 58 58 58 60 60 61 61 63 65 66 66 66 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 5 24 4 23 6 23 24 7 15 57 8 9 10 33 11 37 12 13 12 14 41 16 17 18 49 19 53 20 21 20 22 45 25 29 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52 64 54 55 56 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="75">1.3554 1.0857 1.3766 1.0857 1.3796 1.6286 1.3546 1.3514 1.635 1.6378 1.2302 1.412 1.4206 1.4044 1.5135 1.3995 1.5074 1.3899 1.0955 1.3977 1.0951 1.5052 1.4178 1.4155 1.3995 1.512 1.4002 1.5118 1.394 1.0951 1.3937 1.0952 1.5068 1.4554 1.4522 1.0968 1.0969 1.0954 1.0974 1.0971 1.0938 1.0993 1.101 1.0998 1.0984 1.1015 1.0977 1.0999 1.1008 1.1016 1.1026 1.1001 1.1001 1.1016 1.1004 1.0995 5.1351 1.1001 1.0995 1.0997 1.0893 1.4638 1.4641 1.2081 1.3427 1.211 1.3348 1.4147 1.4167 1.0958 1.0999 1.1 1.099 1.0959 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="130">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">2 2 5 1 1 4 6 6 23 3 3 3 7 7 15 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 3 1 1 3 23 23 23 26 26 27 24 24 24 30 30 31 8 8 8 34 34 35 9 9 9 38 38 39 12 12 12 42 42 43 20 20 20 46 46 47 16 16 16 50 50 51 49 17 17 17 54 54 55 59 59 60 58 58 62 58 58 64 60 51 61 63 63 63 68 68 69 65 65 65 71 71 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 51 53 53 53 53 53 53 58 58 58 60 60 60 61 61 61 63 64 65 66 66 66 66 66 66 67 67 67 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">5 24 24 4 23 23 23 24 24 7 15 57 15 57 57 8 9 9 10 33 33 11 37 37 12 13 13 12 14 14 11 41 41 16 17 17 18 49 49 19 53 53 20 21 21 20 22 22 19 45 45 3 25 25 3 29 29 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 64 54 55 56 55 56 56 60 61 61 62 63 63 64 65 65 66 61 67 68 69 70 69 70 70 71 72 73 72 73 73</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="130">131.0343 106.6796 122.2859 130.927 106.8123 122.2595 130.4103 124.2578 105.1892 115.2391 111.0453 99.8194 117.8534 103.9004 106.5897 126.6742 116.6615 116.664 120.9081 122.7264 116.2992 120.9945 121.4657 117.4543 122.3716 118.8095 118.7995 122.1081 118.7851 119.0824 116.9397 122.0993 120.9609 118.5407 124.6231 116.8274 121.0577 121.6816 117.2549 120.7093 122.4445 116.8336 121.9123 119.0736 119.0141 122.2956 118.8452 118.857 117.1927 121.4161 121.38 110.4869 122.9724 126.5105 110.8285 123.8321 125.1186 108.101 111.0833 110.1461 110.011 109.208 108.2763 109.3339 110.7512 109.8512 109.7054 110.0594 107.1166 110.7602 112.7171 111.8737 106.8893 107.2601 107.0349 111.613 110.5952 111.5034 108.473 108.7028 105.7338 111.4586 111.3866 110.5222 107.9182 107.7742 107.6157 110.933 111.5204 111.5399 107.2493 107.2733 108.1171 112.1925 111.2805 111.0396 106.1979 107.6712 108.2266 155.4554 111.9204 112.222 110.7801 105.7721 107.9195 107.9695 117.5472 114.528 127.679 127.1877 109.9948 122.8051 121.5871 115.2039 123.2084 116.0617 71.9881 116.1339 106.242 111.0008 110.3549 110.2432 110.1669 108.82 110.9144 106.083 110.7571 109.9333 108.7227 110.4193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">5 5 24 24 2 2 5 5 1 1 4 4 23 23 23 24 24 24 6 6 24 24 6 6 23 23 3 3 15 15 57 57 3 3 7 7 57 57 6 6 9 9 6 6 8 8 7 7 33 33 7 7 7 10 10 10 7 7 37 37 7 7 7 11 11 11 8 8 13 13 9 9 14 14 10 10 10 11 11 11 6 6 17 17 6 6 16 16 15 15 49 49 15 15 15 18 18 18 15 15 53 53 15 15 15 19 19 19 16 16 21 21 17 17 22 22 18 18 18 19 19 19 2 2 2 3 3 3 1 1 1 3 3 3 16 50 52 49 59 59 61 61 59 59 60 60 58 62 58 65 58 64 60 60 60 61 61</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 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 49 49 49 51 58 58 58 58 58 58 58 58 60 60 61 61 61 61 63 63 63 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="157">2 2 2 2 24 24 24 24 23 23 23 23 6 6 6 6 6 6 23 23 23 23 24 24 24 24 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 33 33 33 33 33 33 11 11 11 11 37 37 37 37 37 37 12 12 12 12 12 12 12 12 41 41 41 41 41 41 16 16 16 16 17 17 17 17 18 18 18 18 49 49 49 49 49 49 19 19 19 19 53 53 53 53 53 53 20 20 20 20 20 20 20 20 45 45 45 45 45 45 25 25 25 25 25 25 29 29 29 29 29 29 51 51 51 64 60 60 60 60 61 61 61 61 63 63 64 64 65 65 66 66 66 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="157">4 23 4 23 3 29 3 29 3 25 3 25 7 15 57 7 15 57 2 25 2 25 1 29 1 29 8 9 8 9 8 9 16 17 16 17 16 17 10 33 10 33 11 37 11 37 12 13 12 13 34 35 36 34 35 36 12 14 12 14 38 39 40 38 39 40 11 41 11 41 10 41 10 41 42 43 44 42 43 44 18 49 18 49 19 53 19 53 20 21 20 21 50 51 52 50 51 52 20 22 20 22 54 55 56 54 55 56 19 45 19 45 18 45 18 45 46 47 48 46 47 48 26 27 28 26 27 28 30 31 32 30 31 32 64 64 64 61 62 63 62 63 64 65 64 65 66 66 51 51 67 67 68 69 70 71 72</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="157">0.6062 -179.8001 -179.2447 0.3489 -0.5927 -175.4316 179.5403 4.7013 0.0011 178.1211 179.6381 -2.2419 -116.4145 20.8773 133.0293 68.5938 -154.1145 -41.9624 -176.0667 5.8956 -0.3545 -178.3922 176.6318 -8.6097 0.5813 175.3398 19.4794 -160.743 -114.7977 64.9798 127.5925 -52.63 73.3788 -105.5077 -150.5614 30.5521 -34.3973 146.7162 -178.9905 4.0797 1.232 -175.6979 178.8557 -4.5944 -1.344 175.2059 -0.4008 -178.7794 176.7183 -1.6602 164.1789 -76.1165 44.5677 -12.8829 106.8217 -132.4941 0.6284 178.814 -176.0554 2.1301 167.3625 -71.7757 45.5729 -15.9702 104.8916 -137.7598 -0.3662 179.5185 178.0125 -2.1028 0.2514 -179.6347 -177.929 2.1849 9.4479 130.0424 -110.3781 -170.672 -50.0776 69.502 -179.3125 -0.2154 -0.3393 178.7578 179.5132 0.8462 0.6094 -178.0576 -0.3233 179.6783 -179.459 0.5427 -56.0031 62.8267 -176.5454 123.1269 -118.0434 2.5845 -0.2374 -179.6934 178.502 -0.9541 -72.016 46.7285 167.4908 109.2684 -131.9872 -11.2248 0.6979 -178.105 -179.3037 1.8933 -0.4208 178.3826 179.0351 -2.1615 90.0221 -150.4984 -29.5007 -88.7307 30.7488 151.7465 -10.2567 110.5316 -129.5054 167.5521 -71.6596 48.3033 -41.1444 79.8573 -162.0169 144.7554 -94.243 23.8829 -34.7706 87.5907 -157.0397 -58.8175 176.7717 -1.9669 2.8142 -175.9243 -4.1268 176.1571 169.9848 -9.7313 -175.9125 5.2831 146.0035 -34.3036 179.8323 0.1214 178.6777 -61.4635 59.2658 55.9575 175.2992</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">-0.0778918439</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">C28H38BN2O4(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="0.056691"
                                 y3="-1.078666"
                                 z3="3.810896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.338328"
                                 y3="-1.507167"
                                 z3="3.699103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.804014"
                                 y3="-0.470016"
                                 z3="1.781306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="1.969284"
                                 y3="-2.048142"
                                 z3="4.39761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-0.653864"
                                 y3="-1.167764"
                                 z3="4.62689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="0.751562"
                                 y3="0.140057"
                                 z3="0.279366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.54902"
                                 y3="1.763807"
                                 z3="0.254822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.923607"
                                 y3="2.666998"
                                 z3="1.274967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.076877"
                                 y3="2.316775"
                                 z3="-0.893682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.657644"
                                 y3="4.038841"
                                 z3="1.152902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.319204"
                                 y3="3.688599"
                                 z3="-0.987867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.031487"
                                 y3="4.575021"
                                 z3="0.032345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.967376"
                                 y3="4.71255"
                                 z3="1.958904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.795523"
                                 y3="4.081876"
                                 z3="-1.892263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.874807"
                                 y3="-0.546014"
                                 z3="-0.695099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.693247"
                                 y3="-1.899519"
                                 z3="-1.080217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.039762"
                                 y3="0.102184"
                                 z3="-1.172863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.629877"
                                 y3="-2.552908"
                                 z3="-1.889299">
                              <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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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1266 -11.9296 14.0562 -0.7518 11.9769 -13.8983</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.0001 -25.3254 76.7090 -53.0400 -39.5534 -11.5639 -54.5795 -41.6223 17.3800 20.0030</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8650.1940 -7255.0302 -4417.1331 77.2471 315.9764 76.3184 -96.9455 126.2446 -217.5519 -2530.3857 -1954.8673 -1894.6998 -178.6342 23.2273 -40.2358</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">C28H38BN2O4(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="0.907635"
                                 y3="-4.121261"
                                 z3="-0.53856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.087643"
                                 y3="-4.01273"
                                 z3="0.119422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.235385"
                                 y3="-1.944883"
                                 z3="-0.091038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="2.809768"
                                 y3="-4.768005"
                                 z3="0.414061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="0.385744"
                                 y3="-4.990189"
                                 z3="-0.927558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a6"
                                 x3="0.999143"
                                 y3="-0.333777"
                                 z3="-0.118835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.273726"
                                 y3="0.199412"
                                 z3="0.757905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.927072"
                                 y3="-0.491085"
                                 z3="1.801953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.77048"
                                 y3="1.491666"
                                 z3="0.439544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.028519"
                                 y3="0.076081"
                                 z3="2.463417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.871797"
                                 y3="2.02738"
                                 z3="1.116767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.52518"
                                 y3="1.332956"
                                 z3="2.138716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.496893"
                                 y3="-0.481097"
                                 z3="3.282091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.212386"
                                 y3="3.034868"
                                 z3="0.855615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.418134"
                                 y3="0.471277"
                                 z3="0.024751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.300834"
                                 y3="0.491359"
                                 z3="-1.084578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.848338"
                                 y3="1.140333"
                                 z3="1.195663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.533092"
                                 y3="1.151157"
                                 z3="-1.014903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.08508"
                                 y3="1.79598"
                                 z3="1.231107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.946504"
                                 y3="1.820553"
                                 z3="0.135808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.192054"
                                 y3="1.141605"
                                 z3="-1.889542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.389817"
                                 y3="2.299616"
                                 z3="2.154615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="2.273779"
                                 y3="-2.67206"
                                 z3="0.386474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a24"
                                 x3="0.406463"
                                 y3="-2.845297"
                                 z3="-0.664146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.421686"
                                 y3="-2.162876"
                                 z3="1.122225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.956643"
                                 y3="-3.017816"
                                 z3="1.55336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.090849"
                                 y3="-1.593993"
                                 z3="0.465075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.089151"
                                 y3="-1.501452"
                                 z3="1.92961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.895446"
                                 y3="-2.540101"
                                 z3="-1.230562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.067157"
                                 y3="-3.174628"
                                 z3="-2.109265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.689506"
                                 y3="-2.707756"
                                 z3="-0.49235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.938415"
                                 y3="-1.484917"
                                 z3="-1.515583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.453686"
                                 y3="-1.833101"
                                 z3="2.317195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.911621"
                                 y3="-2.060435"
                                 z3="3.2904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.710963"
                                 y3="-2.662978"
                                 z3="1.640967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.637016"
                                 y3="-1.857076"
                                 z3="2.456213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.089536"
                                 y3="2.36685"
                                 z3="-0.581554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.71809"
                                 y3="3.221865"
                                 z3="-0.865172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.864975"
                                 y3="2.750702"
                                 z3="-0.188017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.167304"
                                 y3="1.802929"
                                 z3="-1.4876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-3.712779"
                                 y3="1.930544"
                                 z3="2.844571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.001529"
                                 y3="1.333676"
                                 z3="3.722094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.502573"
                                 y3="2.955563"
                                 z3="3.186458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.581234"
                                 y3="1.976162"
                                 z3="2.168342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="6.256898"
                                 y3="2.562855"
                                 z3="0.184683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.127477"
                                 y3="3.611657"
                                 z3="-0.129788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.67521"
                                 y3="2.576591"
                                 z3="1.20203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.002594"
                                 y3="2.11048"
                                 z3="-0.485717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="2.964027"
                                 y3="-0.211459"
                                 z3="-2.380192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.749162"
                                 y3="-1.281311"
                                 z3="-2.229543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.065235"
                                 y3="0.219465"
                                 z3="-2.846351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.793611"
                                 y3="-0.135467"
                                 z3="-3.097704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="2.027738"
                                 y3="1.162166"
                                 z3="2.465181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.139786"
                                 y3="1.804538"
                                 z3="2.369254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.648083"
                                 y3="0.165392"
                                 z3="2.732115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.625387"
                                 y3="1.534934"
                                 z3="3.309699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.633296"
                                 y3="-0.195465"
                                 z3="-1.285237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="-3.59434"
                                 y3="1.157093"
                                 z3="-1.189583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.12554"
                                 y3="2.059138"
                                 z3="-0.888314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-3.958424"
                                 y3="-0.09619"
                                 z3="-0.52676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a61"
                                 x3="-2.672611"
                                 y3="1.340824"
                                 z3="-2.312242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a62"
                                 x3="-3.524286"
                                 y3="-1.198976"
                                 z3="-0.76092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a63"
                                 x3="-4.899899"
                                 y3="0.1327"
                                 z3="0.402786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a64"
                                 x3="-2.583872"
                                 y3="2.399538"
                                 z3="-2.89335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a65"
                                 x3="-1.955478"
                                 y3="0.264142"
                                 z3="-2.640949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a66"
                                 x3="-5.283224"
                                 y3="-0.980916"
                                 z3="1.186523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a67"
                                 x3="-1.059542"
                                 y3="0.418983"
                                 z3="-3.727442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-6.030549"
                                 y3="-0.612252"
                                 z3="1.89805">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="-5.714246"
                                 y3="-1.774876"
                                 z3="0.559097">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-4.414345"
                                 y3="-1.38683"
                                 z3="1.725393">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-0.365415"
                                 y3="1.251881"
                                 z3="-3.547907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-0.503076"
                                 y3="-0.522393"
                                 z3="-3.798593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="-1.608528"
                                 y3="0.611821"
                                 z3="-4.661045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a53" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a61 a65" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a66 a68" order="S"/>
                           <bond atomRefs2="a66 a70" order="S"/>
                           <bond atomRefs2="a66 a69" order="S"/>
                           <bond atomRefs2="a67 a73" order="S"/>
                           <bond atomRefs2="a67 a71" order="S"/>
                           <bond atomRefs2="a67 a72" order="S"/>
                        </bondArray>
                        <formula concise="C28H38BN2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">439.12159999999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H31BN2.C5H7O4/c1-15-11-17(3)21(18(4)12-15)24(23-25(7)9-10-26(23)8)22-19(5)13-16(2)14-20(22)6;1-8-4(6)3-5(7)9-2/h9-14,24H,1-8H3;3H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,45,33,37,49,53,25,29,2,1,10,11,18,19,12,20,8,9,16,17,7,15,3,6,23,24;66,67,58,60,61,62,64,63,65/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(25,26);(1,2)(4,5)(6,7)(8,9)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.4;3.3,4.3,5.3,6.1,7.1/rA:73nC3C3C3HHB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHNNCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;;s2;s1;s3;s6;s7;s7;s8;s9;s10s11;s10;s11;s6;s15;s15;s16;s17;s18s19;s18;s19;s2s3;s1s3;s23;s25;s25;s25;s24;s29;s29;s29;s8;s33;s33;s33;s9;s37;s37;s37;s12;s41;s41;s41;s20;s45;s45;s45;s16;s49;s49;s49;s17;s53;s53;s53;s6;;s58;s58;s58;s60;s60;s61;s61;s63;s65;s66;s66;s66;s67;s67;s67;/rC:.9076,-4.1213,-.5386;2.0876,-4.0127,.1194;1.2354,-1.9449,-.091;2.8098,-4.768,.4141;.3857,-4.9902,-.9276;.9991,-.3338,-.1188;-.2737,.1994,.7579;-.9271,-.4911,1.802;-.7705,1.4917,.4395;-2.0285,.0761,2.4634;-1.8718,2.0274,1.1168;-2.5252,1.333,2.1387;-2.4969,-.4811,3.2821;-2.2124,3.0349,.8556;2.4181,.4713,.0248;3.3008,.4914,-1.0846;2.8483,1.1403,1.1957;4.5331,1.1512,-1.0149;4.0851,1.796,1.2311;4.9465,1.8206,.1358;5.1921,1.1416,-1.8895;4.3898,2.2996,2.1546;2.2738,-2.6721,.3865;.4065,-2.8453,-.6641;3.4217,-2.1629,1.1222;3.9566,-3.0178,1.5534;4.0908,-1.594,.4651;3.0892,-1.5015,1.9296;-.8954,-2.5401,-1.2306;-1.0672,-3.1746,-2.1093;-1.6895,-2.7078,-.4924;-.9384,-1.4849,-1.5156;-.4537,-1.8331,2.3172;-.9116,-2.0604,3.2904;-.711,-2.663,1.641;.637,-1.8571,2.4562;-.0895,2.3668,-.5816;-.7181,3.2219,-.8652;.865,2.7507,-.188;.1673,1.8029,-1.4876;-3.7128,1.9305,2.8446;-4.0015,1.3337,3.7221;-3.5026,2.9556,3.1865;-4.5812,1.9762,2.1683;6.2569,2.5629,.1847;6.1275,3.6117,-.1298;6.6752,2.5766,1.202;7.0026,2.1105,-.4857;2.964,-.2115,-2.3802;2.7492,-1.2813,-2.2295;2.0652,.2195,-2.8464;3.7936,-.1355,-3.0977;2.0277,1.1622,2.4652;1.1398,1.8045,2.3693;1.6481,.1654,2.7321;2.6254,1.5349,3.3097;.6333,-.1955,-1.2852;-3.5943,1.1571,-1.1896;-4.1255,2.0591,-.8883;-3.9584,-.0962,-.5268;-2.6726,1.3408,-2.3122;-3.5243,-1.199,-.7609;-4.8999,.1327,.4028;-2.5839,2.3995,-2.8933;-1.9555,.2641,-2.6409;-5.2832,-.9809,1.1865;-1.0595,.419,-3.7274;-6.0305,-.6123,1.8981;-5.7142,-1.7749,.5591;-4.4143,-1.3868,1.7254;-.3654,1.2519,-3.5479;-.5031,-.5224,-3.7986;-1.6085,.6118,-4.661;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1720071 0.0897594 0.0853341</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 712 712 712 712 712 MxSgAt= 73 MxSgA2= 73.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 694 693 693 694 694 MxSgAt= 73 MxSgA2= 73.</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">0.7607</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="73">C C C H H B C C C C C C H H C C C C C C H H N N C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H C H C C O O O O C C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="73">13 13 13 1 1 11 13 13 13 13 13 13 1 1 13 13 13 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">-0.00023 0.00038 0.00019 -0.00000 0.00000 0.00523 0.00021 0.00074 0.00057 0.00016 0.00004 0.00031 -0.00001 -0.00001 0.00060 0.00021 0.00134 -0.00033 0.00002 0.00032 0.00001 0.00002 0.00105 0.00113 -0.00006 -0.00000 0.00000 0.00001 0.00049 -0.00001 0.00006 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00341 -0.00002 0.00009 0.00039 -0.00010 0.00005 0.00000 0.00004 -0.00008 0.00005 0.00001 0.00002 -0.00066 0.00065 0.00002 -0.00006 -0.00014 0.00001 0.00003 -0.00000 0.00660 0.28104 -0.01051 -0.04175 -0.04645 0.03859 0.00639 0.04632 -0.00307 -0.00118 -0.00121 0.00009 0.00109 0.00086 0.00078 0.00004 0.00079</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">-0.26381 0.42211 0.21545 -0.01057 0.00968 7.50816 0.23931 0.83292 0.64242 0.18181 0.04132 0.34936 -0.03464 -0.02875 0.67542 0.23684 1.50271 -0.37035 0.02233 0.36271 0.03869 0.10796 0.33976 0.36440 -0.07113 -0.01937 0.00349 0.03664 0.55647 -0.05454 0.25847 0.24074 -0.04721 0.00264 0.06171 0.01037 3.83098 -0.08381 0.39479 1.72529 -0.10864 0.21538 0.00181 0.19182 -0.09247 0.23770 0.06683 0.06834 -0.74536 2.88653 0.08275 -0.27492 -0.15793 0.03670 0.11692 -0.01759 29.51449 315.94787 -46.99764 -46.93668 -52.21479 -23.39238 -3.87186 -28.07738 1.86128 -1.32330 -1.35765 0.42063 4.88303 3.86295 3.49006 0.16727 3.52199</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">-0.09413 0.15062 0.07688 -0.00377 0.00345 2.67910 0.08539 0.29720 0.22923 0.06488 0.01475 0.12466 -0.01236 -0.01026 0.24101 0.08451 0.53620 -0.13215 0.00797 0.12942 0.01381 0.03852 0.12123 0.13003 -0.02538 -0.00691 0.00124 0.01307 0.19856 -0.01946 0.09223 0.08590 -0.01684 0.00094 0.02202 0.00370 1.36699 -0.02991 0.14087 0.61562 -0.03876 0.07685 0.00065 0.06845 -0.03300 0.08482 0.02385 0.02438 -0.26596 1.02998 0.02953 -0.09810 -0.05635 0.01310 0.04172 -0.00628 10.53150 112.73806 -16.76993 -16.74817 -18.63153 -8.34698 -1.38158 -10.01871 0.66415 -0.47219 -0.48444 0.15009 1.74239 1.37840 1.24534 0.05969 1.25673</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">-0.08800 0.14080 0.07187 -0.00353 0.00323 2.50445 0.07983 0.27783 0.21429 0.06065 0.01378 0.11653 -0.01155 -0.00959 0.22530 0.07900 0.50125 -0.12353 0.00745 0.12099 0.01291 0.03601 0.11333 0.12155 -0.02373 -0.00646 0.00116 0.01222 0.18562 -0.01819 0.08622 0.08030 -0.01575 0.00088 0.02058 0.00346 1.27788 -0.02796 0.13169 0.57549 -0.03624 0.07184 0.00060 0.06399 -0.03085 0.07929 0.02229 0.02280 -0.24863 0.96284 0.02760 -0.09170 -0.05268 0.01224 0.03900 -0.00587 9.84497 105.38886 -15.67672 -15.65639 -17.41698 -7.80286 -1.29151 -9.36561 0.62086 -0.44141 -0.45286 0.14031 1.62880 1.28854 1.16416 0.05580 1.17481</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="73">-0.000051 -0.000579 0.000950 0.000061 -0.000473 0.016444 0.001020 0.000158 0.001014 0.000900 -0.000419 0.001113 -0.000120 -0.000540 0.005506 0.001859 0.000414 0.001645 0.000498 0.000838 0.000970 0.000599 -0.000350 -0.002343 0.000780 0.000465 0.000969 0.000889 -0.002473 -0.001410 -0.001324 -0.005162 0.000042 0.000022 -0.000113 0.000353 0.003040 -0.000892 0.001668 -0.000269 -0.000234 -0.000285 -0.000189 -0.000205 0.000455 0.000343 0.000395 0.000381 0.003319 0.003400 0.009508 0.002357 0.000831 0.000652 0.000762 0.000543 0.013672 0.223107 -0.005604 -0.010476 -0.011736 0.036520 -0.019173 0.016165 -0.019693 -0.001951 -0.000884 -0.000849 0.001857 -0.001105 -0.001585 -0.000422 -0.000802</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">-0.001411 0.000896 -0.002484 -0.000373 -0.000672 -0.007452 0.001474 -0.000195 0.001588 -0.000251 0.001366 -0.000271 0.000265 0.001300 -0.001947 -0.001368 -0.001339 -0.000335 -0.000642 -0.001326 -0.000358 -0.000301 0.001174 0.000399 -0.000544 -0.000370 -0.000530 -0.000563 -0.002091 -0.001352 -0.000032 -0.005335 -0.000056 -0.000007 -0.000211 -0.000262 0.002446 0.001147 -0.000468 0.006681 0.000580 0.000643 0.000444 0.000491 -0.000263 -0.000266 -0.000217 -0.000167 -0.001780 -0.001472 -0.000969 -0.000158 -0.000248 -0.000036 -0.000195 -0.000174 -0.006810 -0.028352 -0.032818 0.002118 0.008679 0.160610 0.068363 -0.069742 -0.008858 0.003138 -0.002028 -0.000022 -0.001516 0.001675 -0.001042 -0.000742 0.001253</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">0.001462 -0.000317 0.001534 0.000311 0.001145 -0.008992 -0.002494 0.000037 -0.002602 -0.000649 -0.000947 -0.000842 -0.000145 -0.000759 -0.003559 -0.000491 0.000925 -0.001310 0.000144 0.000488 -0.000613 -0.000299 -0.000824 0.001943 -0.000237 -0.000095 -0.000439 -0.000326 0.004563 0.002762 0.001356 0.010497 0.000014 -0.000015 0.000324 -0.000091 -0.005486 -0.000255 -0.001200 -0.006412 -0.000346 -0.000358 -0.000255 -0.000285 -0.000192 -0.000077 -0.000178 -0.000214 -0.001539 -0.001928 -0.008539 -0.002200 -0.000583 -0.000615 -0.000567 -0.000368 -0.006862 -0.194755 0.038422 0.008358 0.003057 -0.197131 -0.049190 0.053577 0.028551 -0.001187 0.002911 0.000871 -0.000341 -0.000569 0.002626 0.001164 -0.000451</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="73">-0.000110 0.000812 -0.000120 -0.000117 -0.000008 0.010949 0.004416 0.000283 0.004193 0.000164 0.000439 0.000598 0.000425 0.000595 -0.000503 -0.001348 0.000782 -0.000459 0.000262 -0.000657 -0.000772 0.000176 -0.000252 0.002567 -0.000122 -0.000089 -0.000325 0.000093 0.000924 0.000079 0.000771 0.001235 0.000594 0.000376 0.000452 0.000534 0.011230 0.001516 0.001912 0.013004 0.000227 0.000129 0.000210 0.000245 -0.000187 -0.000128 -0.000093 -0.000240 -0.002539 -0.001692 -0.007109 -0.002702 0.000651 0.000830 0.000654 0.000399 0.008553 0.523357 0.006348 -0.056873 -0.037489 0.319849 0.055288 0.236922 0.016752 -0.001389 0.001382 -0.001251 -0.001776 -0.002370 0.000078 0.000660 0.001599</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">0.001099 0.001102 0.001781 0.000723 0.000563 0.009159 0.000980 -0.000594 -0.001070 -0.000737 -0.000161 -0.001303 0.000263 -0.000068 -0.000589 0.000218 -0.000786 -0.000990 -0.000666 0.001039 -0.000555 -0.000228 0.001325 0.003594 0.000729 0.000505 0.000601 0.000586 0.002079 0.000248 0.001029 0.004196 0.000614 0.000388 0.000682 0.000712 -0.005671 -0.000664 -0.002374 -0.005808 0.000022 0.000029 0.000045 -0.000001 -0.000261 -0.000347 -0.000199 -0.000226 0.000522 0.002479 -0.002076 -0.000777 -0.000074 -0.000190 0.000205 -0.000079 0.009399 0.397229 -0.031583 -0.018008 -0.025363 0.086723 0.006775 0.308595 0.022750 0.001954 -0.000470 0.001314 0.002101 0.000975 -0.000860 -0.001680 -0.001751</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">-0.000149 0.000353 -0.001006 -0.000174 0.000001 0.003477 0.000370 0.001408 -0.000984 0.000641 0.000173 0.000150 0.000447 -0.000452 0.000430 -0.001645 -0.001303 0.000474 0.000217 -0.000540 0.000244 -0.000006 -0.000643 0.004072 -0.000067 -0.000060 -0.000140 0.000027 0.003353 0.001120 0.002426 0.005626 0.000568 0.000353 0.000606 0.000381 -0.006171 -0.002716 -0.001387 -0.008749 0.000078 0.000096 0.000138 -0.000056 0.000064 0.000081 0.000032 0.000093 -0.001458 -0.000920 -0.001025 0.000395 -0.000053 -0.000122 0.000122 -0.000035 0.003041 0.318650 0.034873 -0.008231 -0.044007 0.111817 0.001900 0.256894 0.025294 -0.001957 -0.001274 -0.001869 -0.001213 -0.001731 -0.002402 -0.001491 -0.002244</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">0.0556 0.998 0.0305 0.8836 -0.035 -0.467 0.465 -0.053 0.8837</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -6.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.191 -0.084 0.275</vector3>
                     <vector3 dictRef="g:coupling.g">-0.068 -0.03 0.098</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.028 0.092</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">0.7747 -0.1643 -0.6106 0.3963 -0.6263 0.6713 0.4927 0.762 0.4201</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 0.0 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.217 0.001 0.217</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 0.0 0.077</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 0.0 0.072</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">-0.0967 0.9593 0.2654 0.7764 0.2396 -0.5829 0.6228 -0.1497 0.768</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -4.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.369 -0.057 0.426</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.02 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.019 0.142</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">0.7427 -0.1484 -0.653 0.2139 0.9766 0.0214 0.6345 -0.1555 0.7571</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.294 -0.215 0.509</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.077 0.181</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.098 -0.072 0.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2884 0.9533 -0.0899 0.9095 -0.3021 -0.2854 0.2992 -6.0E-4 0.9542</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.36 -0.345 0.705</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.123 0.252</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.115 0.235</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3625 0.1745 0.9155 -0.2671 0.9217 -0.2815 0.8929 0.3466 0.2875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.012 -0.0117 0.0236</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.047 -2.001 4.048</vector3>
                     <vector3 dictRef="g:coupling.g">-0.73 -0.714 1.444</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.683 -0.667 1.35</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">0.6694 -0.5673 -0.4796 0.2791 -0.4063 0.8701 0.6884 0.7164 0.1136</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0024 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.46 -0.316 0.775</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.113 0.277</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.105 0.259</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3158 0.6804 -0.6614 0.9236 0.3801 -0.0499 -0.2174 0.6266 0.7484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 3.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.228 0.041 0.186</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 0.015 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 0.014 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6414 -0.4546 0.618 -0.3664 0.5262 0.7674 0.6741 0.7186 -0.1709</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0028 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.401 -0.371 0.772</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.132 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.134 -0.124 0.258</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">0.3013 -0.5169 0.8012 0.2562 0.8533 0.4542 0.9185 -0.0684 -0.3895</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 1.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.18 0.019 0.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 0.007 0.057</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 0.006 0.054</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">0.3381 -0.1292 0.9322 0.9148 -0.1876 -0.3577 0.2211 0.9737 0.0548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -4.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.138 -0.06 0.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.021 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.02 0.066</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4633 -0.2982 0.8345 -0.0591 0.9292 0.3649 0.8842 0.2183 -0.4129</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -2.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.217 -0.034 0.251</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.012 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.011 0.084</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">0.1413 -0.5938 0.7921 0.8712 -0.3055 -0.3843 0.4702 0.7444 0.4741</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.231 -0.206 0.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.073 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.069 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3019 0.2727 0.9135 0.9135 -0.1914 0.3591 0.2728 0.9429 -0.1913</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.465 -0.369 0.834</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.132 0.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.123 0.278</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">0.05 -0.2257 0.9729 0.0836 0.9716 0.2211 0.9952 -0.0703 -0.0675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0019 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.495 -0.254 0.749</vector3>
                     <vector3 dictRef="g:coupling.g">-0.177 -0.091 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.085 0.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2071 0.8093 0.5497 -0.4571 -0.4167 0.7858 0.865 -0.4139 0.2836</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 3.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.38 0.034 0.346</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 0.012 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 0.011 0.115</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1793 0.9158 0.3593 0.8349 -0.0516 0.548 -0.5204 -0.3982 0.7554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -1.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.02 0.289</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.007 0.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.007 0.096</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">0.2445 -0.2451 0.9382 0.2941 0.9407 0.1691 0.924 -0.2345 -0.3021</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -4.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.053 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.019 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.018 0.093</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">-0.3645 0.8317 -0.4189 0.4788 0.5532 0.6817 0.7987 0.048 -0.5998</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -1.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.116 -0.02 0.136</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.007 0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.007 0.045</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">0.1987 0.9677 0.1552 -0.6427 0.0091 0.766 0.7399 -0.252 0.6238</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -4.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.208 -0.052 0.26</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.019 0.093</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.017 0.087</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">0.2999 -0.0028 0.954 0.3821 0.9166 -0.1174 0.8741 -0.3997 -0.2759</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.42 -0.379 0.8</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.135 0.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.126 0.267</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2821 -0.5832 0.7618 -9.0E-4 0.7939 0.6081 0.9594 0.1723 -0.2234</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.163 0.365</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.058 0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.054 0.122</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.619 0.1095 0.7777 0.6824 0.5652 0.4636 -0.3888 0.8176 -0.4246</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 3.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.076 0.013 0.063</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 0.005 0.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 0.004 0.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.8931 -0.1069 -0.4369 -0.1735 0.8143 -0.5539 0.4149 0.5705 0.7088</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0029 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.17 -0.113 0.283</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.04 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.038 0.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">-0.458 0.0561 0.8872 0.0975 0.9952 -0.0126 0.8836 -0.0807 0.4612</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.083 -0.074 0.157</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.027 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.025 0.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4331 0.3992 0.8081 0.2773 0.9121 -0.302 0.8576 -0.0933 0.5057</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.21 -0.201 0.412</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.072 0.147</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.067 0.137</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2854 0.2665 0.9206 0.2695 0.9441 -0.1897 0.9197 -0.194 0.3413</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.355 -0.317 0.672</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.113 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.106 0.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2715 0.7868 0.5542 -0.2626 -0.6146 0.7439 0.9259 0.0565 0.3735</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.307 -0.296 0.604</vector3>
                     <vector3 dictRef="g:coupling.g">-0.11 -0.106 0.215</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.099 0.201</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">-0.1122 0.9273 -0.357 0.963 0.0129 -0.269 0.2449 0.374 0.8945</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.003 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.469 -0.408 0.877</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.146 0.313</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.136 0.292</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">-0.0721 0.9675 -0.2422 0.9957 0.0557 -0.0738 0.0579 0.2465 0.9674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.874 -0.76 1.634</vector3>
                     <vector3 dictRef="g:coupling.g">-0.312 -0.271 0.583</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.292 -0.253 0.545</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">0.0202 0.7952 -0.606 0.9664 -0.1709 -0.192 0.2563 0.5818 0.7719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.993 -0.888 1.882</vector3>
                     <vector3 dictRef="g:coupling.g">-0.354 -0.317 0.671</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.331 -0.296 0.628</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">0.0991 0.941 -0.3237 0.9681 -0.1664 -0.1874 0.2302 0.2948 0.9274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0062 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.81 -3.301 7.11</vector3>
                     <vector3 dictRef="g:coupling.g">-1.359 -1.178 2.537</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.271 -1.101 2.372</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">-0.641 0.7647 -0.0662 -0.4807 -0.3327 0.8114 0.5984 0.5519 0.5808</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.078 0.159</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.028 0.057</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.026 0.053</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7362 -0.1083 -0.6681 -0.3163 0.8176 -0.4812 0.5983 0.5656 0.5676</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.192 0.398</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.069 0.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.064 0.133</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7629 -0.6296 -0.1468 -0.3806 -0.6209 0.6853 0.5226 0.4669 0.7133</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.329 -0.322 0.651</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.115 0.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.107 0.217</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.634 0.1358 0.7613 -0.243 0.8996 -0.3628 0.7342 0.415 0.5373</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.329 -0.299 0.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.107 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.1 0.209</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2825 0.6558 0.7001 0.6892 -0.3689 0.6237 0.6673 0.6587 -0.3478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0081 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.205 -1.087 2.292</vector3>
                     <vector3 dictRef="g:coupling.g">-0.43 -0.388 0.818</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.402 -0.363 0.765</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3268 0.6482 0.6878 0.8874 -0.0399 0.4593 0.3251 0.7605 -0.5622</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0013 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.333 -0.695 2.029</vector3>
                     <vector3 dictRef="g:coupling.g">-0.476 -0.248 0.724</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.445 -0.232 0.677</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">0.3939 0.2262 0.8909 -0.5042 0.8636 0.0036 0.7685 0.4506 -0.4542</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0016 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.388 -0.848 2.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.495 -0.303 0.798</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.463 -0.283 0.746</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.354 0.6099 0.709 0.748 -0.2704 0.6061 0.5614 0.7449 -0.3605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0097 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.89 -5.163 11.052</vector3>
                     <vector3 dictRef="g:coupling.g">-2.102 -1.842 3.944</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.965 -1.722 3.687</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0427 -0.0734 0.9964 0.9671 -0.2535 0.0228 0.2509 0.9646 0.0818</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.047 -0.039 0.087</vector3>
                     <vector3 dictRef="g:coupling.g">-0.017 -0.014 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 -0.013 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2305 -0.063 0.971 0.9635 -0.1541 0.2187 0.1359 0.986 0.0962</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.198 -0.16 0.358</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.057 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.066 -0.053 0.119</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">-0.1417 -0.1453 0.9792 0.9482 -0.3041 0.0921 0.2844 0.9415 0.1809</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.15 -0.134 0.285</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.048 0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.05 -0.045 0.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5956 0.2382 0.7671 0.7452 -0.1927 0.6384 0.2999 0.9519 -0.0627</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.161 -0.144 0.305</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.051 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.048 0.102</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">0.2369 0.9715 -0.0031 0.3153 -0.0739 0.9461 0.9189 -0.2252 -0.3238</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.041 -0.038 0.08</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.014 0.028</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.013 0.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0036 0.9358 -0.3526 0.5171 0.3035 0.8003 0.8559 -0.1795 -0.485</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.158 -0.144 0.302</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.051 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.048 0.101</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">0.2478 -0.2853 0.9258 0.215 0.948 0.2346 0.9446 -0.1409 -0.2963</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 -0.123 0.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.044 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.041 0.084</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">0.2118 -0.2858 0.9346 0.4029 0.8968 0.1829 0.8904 -0.3378 -0.3051</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.136 0.293</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.049 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.045 0.098</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2604 0.8111 0.5237 -0.3503 -0.4261 0.8341 0.8997 -0.4007 0.1731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.001 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.475 -0.136 0.611</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.049 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.045 0.204</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">-0.2988 0.2327 0.9255 0.348 0.9296 -0.1214 0.8886 -0.2858 0.3587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.002 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.579 -1.059 2.639</vector3>
                     <vector3 dictRef="g:coupling.g">-0.563 -0.378 0.941</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.527 -0.353 0.88</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2141 0.2957 0.931 0.3943 0.8458 -0.3593 0.8937 -0.444 -0.0644</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -0.0038 0.0132</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.984 -2.053 7.037</vector3>
                     <vector3 dictRef="g:coupling.g">-1.778 -0.733 2.511</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.663 -0.685 2.347</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2087 0.0821 0.9745 0.5066 0.8433 -0.1795 0.8366 -0.5311 -0.1344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0019 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.245 -0.995 2.24</vector3>
                     <vector3 dictRef="g:coupling.g">-0.444 -0.355 0.799</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.415 -0.332 0.747</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1148 0.3568 0.9271 -0.4127 0.8318 -0.3712 0.9036 0.4252 -0.0518</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.073 0.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.026 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.024 0.051</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">0.1442 0.0019 0.9895 -0.5456 0.8344 0.0779 0.8256 0.5511 -0.1214</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.343 -0.315 0.658</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.112 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.105 0.22</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0297 -0.2426 0.9697 -0.4696 0.8598 0.2007 0.8824 0.4494 0.1394</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.322 -0.279 0.602</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.1 0.215</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.093 0.201</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">0.0772 0.0193 0.9968 -0.4063 0.9137 0.0138 0.9105 0.406 -0.0784</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.188 0.388</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.067 0.139</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.063 0.129</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">-0.4342 0.2978 0.8502 -0.1678 0.9005 -0.4011 0.885 0.3168 0.341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0106 -0.0098 0.0204</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.654 -5.206 10.86</vector3>
                     <vector3 dictRef="g:coupling.g">-2.017 -1.858 3.875</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.886 -1.737 3.623</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">-0.3606 0.81 -0.4624 -0.6066 0.1729 0.776 0.7085 0.5603 0.429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4432 -0.4343 0.8775</vector3>
                     <vector3 dictRef="g:coupling.mhz">-59.475 -58.273 117.748</vector3>
                     <vector3 dictRef="g:coupling.g">-21.222 -20.793 42.015</vector3>
                     <vector3 dictRef="g:coupling.ten">-19.839 -19.438 39.277</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3868 0.8125 -0.4361 0.8426 0.5036 0.191 -0.3748 0.2936 0.8794</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0546 -0.009 0.0635</vector3>
                     <vector3 dictRef="g:coupling.mhz">-29.109 -4.786 33.895</vector3>
                     <vector3 dictRef="g:coupling.g">-10.387 -1.708 12.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.71 -1.596 11.306</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.73 0.6373 0.2467 -0.0907 -0.2673 0.9593 -0.6774 0.7227 0.1374</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0662 0.0124 0.0539</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.885 1.658 7.227</vector3>
                     <vector3 dictRef="g:coupling.g">-3.17 0.592 2.579</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.964 0.553 2.411</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5996 0.5825 0.5488 0.7673 -0.2238 -0.6009 -0.2273 0.7814 -0.5812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0714 0.0191 0.0523</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.577 2.557 7.02</vector3>
                     <vector3 dictRef="g:coupling.g">-3.417 0.913 2.505</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.195 0.853 2.341</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4289 -0.5533 0.7141 -0.6563 0.3524 0.6672 0.6208 0.7548 0.212</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2317 -0.2234 0.4551</vector3>
                     <vector3 dictRef="g:coupling.mhz">16.764 16.164 -32.927</vector3>
                     <vector3 dictRef="g:coupling.g">5.982 5.768 -11.749</vector3>
                     <vector3 dictRef="g:coupling.ten">5.592 5.392 -10.983</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5403 0.2332 0.8085 0.7195 -0.3702 0.5876 0.4364 0.8992 0.0323</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0532 -0.0421 0.0953</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.847 3.046 -6.893</vector3>
                     <vector3 dictRef="g:coupling.g">1.373 1.087 -2.46</vector3>
                     <vector3 dictRef="g:coupling.ten">1.283 1.016 -2.299</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5225 -0.3619 0.772 -0.6118 0.7898 -0.0439 0.5939 0.4953 0.6341</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2757 -0.2675 0.5432</vector3>
                     <vector3 dictRef="g:coupling.mhz">19.95 19.359 -39.309</vector3>
                     <vector3 dictRef="g:coupling.g">7.119 6.908 -14.026</vector3>
                     <vector3 dictRef="g:coupling.ten">6.654 6.458 -13.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8647 -0.4876 -0.1206 0.3474 0.754 -0.5575 0.3627 0.4402 0.8214</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0323 -0.0198 0.0522</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.338 1.436 -3.774</vector3>
                     <vector3 dictRef="g:coupling.g">0.834 0.512 -1.347</vector3>
                     <vector3 dictRef="g:coupling.ten">0.78 0.479 -1.259</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.759 -0.0325 -0.6503 0.5749 0.5022 0.646 -0.3055 0.8641 -0.3999</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.001 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.478 -0.13 0.609</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.046 0.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.043 0.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5078 0.8498 0.1413 0.8398 0.4517 0.3013 -0.1922 -0.2716 0.943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -3.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.041 0.453</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.015 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.014 0.151</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7856 0.617 0.0462 -0.4624 0.5359 0.7064 0.4111 -0.5763 0.7063</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.936 -0.75 1.687</vector3>
                     <vector3 dictRef="g:coupling.g">-0.334 -0.268 0.602</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.312 -0.25 0.563</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.234 0.922 0.3084 -0.5632 -0.1301 0.816 0.7925 -0.3646 0.4888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0016 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.266 -0.852 2.118</vector3>
                     <vector3 dictRef="g:coupling.g">-0.452 -0.304 0.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.422 -0.284 0.707</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8655 0.5008 0.0122 -0.2127 0.3452 0.9141 -0.4536 0.7937 -0.4052</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.314 -0.774 2.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.469 -0.276 0.745</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.438 -0.258 0.697</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4141 0.7905 0.4512 0.8986 -0.434 -0.0645 -0.1448 -0.4322 0.8901</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0016 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.265 -0.833 2.098</vector3>
                     <vector3 dictRef="g:coupling.g">-0.452 -0.297 0.749</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.422 -0.278 0.7</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4856 0.6243 0.6119 0.7362 -0.6695 0.0989 -0.4714 -0.4024 0.7848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0012 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.902 -0.666 1.567</vector3>
                     <vector3 dictRef="g:coupling.g">-0.322 -0.237 0.559</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.301 -0.222 0.523</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.39315897e-01 -9.03808442e-01 2.07277093e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="73">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="73">6 6 6 1 1 5 6 6 6 6 6 6 1 1 6 6 6 6 6 6 1 1 7 7 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 1 6 6 8 8 8 8 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000720 -0.000205741 -0.000465192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285119 -0.000575924 0.000031406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071543 0.001011295 -0.000667393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014018 -0.000061388 0.000022778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111016 -0.000033516 0.000012050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000471995 -0.000855503 0.003482099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000580145 0.000202319 -0.000712629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000284394 0.000222821 0.000099381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000414116 -0.000116975 -0.000437521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361217 0.000164313 0.000054197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293716 0.000096434 -0.000064966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071690 -0.000238143 -0.000328913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047442 -0.000010254 -0.000015246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007821 -0.000039765 -0.000013927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063637 -0.000682780 -0.000346610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201888 0.003232872 0.000195695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000494211 -0.000131731 -0.000154318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000246999 -0.001064509 0.001010895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039022 -0.000134711 0.000357838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064195 -0.000061635 -0.000323773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000133881 0.000224742 -0.000001813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040458 -0.000004540 0.000087183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239600 -0.000033979 -0.000038659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285687 -0.000111448 0.000060809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275504 -0.000090655 0.000030806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047656 0.000043084 -0.000000423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134830 -0.000129220 -0.000265727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043165 0.000121999 0.000086358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185425 -0.000463069 -0.000337850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148410 -0.000445958 -0.000563053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000106448 0.000110586 -0.000213556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002009569 0.001329759 0.000033599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008380 0.000040066 0.000023027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001924 -0.000025614 -0.000020618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084762 -0.000077467 -0.000021067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023798 -0.000005269 -0.000096203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429919 -0.000177228 0.000959033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057537 0.000399944 -0.000440157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095033 0.000302916 -0.000023123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000547288 -0.001584667 0.001260012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006297 -0.000004470 -0.000011370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008299 0.000043549 0.000008094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009733 -0.000007664 -0.000026500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021113 -0.000007040 0.000018423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072125 -0.000036915 0.000106519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028141 -0.000033968 -0.000019321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029352 -0.000051764 0.000059569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019816 0.000028032 -0.000025582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000670323 -0.013414122 0.011143219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000619391 -0.000609638 -0.001245305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009424406 -0.002830495 0.012912344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001668650 0.000183941 -0.001059528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019775 -0.000137198 0.000021636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028591 -0.000078431 0.000064278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000033549 0.000051994 0.000032605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048190 -0.000007944 0.000045104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000296811 0.000607666 -0.004092009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010402544 -0.000266602 -0.033506231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002253584 -0.004780472 0.011953290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020040321 -0.014787741 0.005483475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018289192 0.017660429 0.020578569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007510624 0.003281842 0.001194224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006987419 0.012178570 0.002941521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020375859 0.006809025 -0.028022370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006277152 -0.001941781 -0.000502350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002767632 -0.002192080 -0.000885444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298289 0.000602470 -0.000827884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000581904 0.000553587 0.000026689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000216577 -0.000064138 0.000185536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000411482 0.000127922 0.000725244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000290914 -0.000561432 0.000411767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057184 -0.000307020 -0.000248347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074702 -0.000149573 0.000305707</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033506231</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004939796</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">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7599</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7597</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7594</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7595</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7598</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7600</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7607</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7607</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7600</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7660</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7980</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">1.7471</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7796</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7691</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">1.5855</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">1.6778</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">1.6813</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">1.6765</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">1.6644</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.8126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7980</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7874</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7796</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7739</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7696</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7638</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">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7594</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7590</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7590</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7597</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7612</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7612</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7590</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7595</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7607</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7601</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7597</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7608</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7603</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7605</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">-1523.57057714454</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.57059151633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014371784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.57059240758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000891253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.57059243172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.57059245214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.57059245299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.57059245328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.57059245346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1523.57059245341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-1523.57059245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7605</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.507088631445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.169598964158e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.586743098712e+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=  1571823568 LenY=  1571311628</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">0.7605</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="73">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="73">C C C H H B C C C C C C H H C C C C C C H H N N C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H C H C C O O O O C C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="73">13 13 13 1 1 11 13 13 13 13 13 13 1 1 13 13 13 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00002 -0.00000 -0.00008 0.00000 -0.00000 0.00023 -0.00319 0.00342 0.00642 -0.00170 0.00877 0.00154 0.00003 0.00025 -0.00044 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00029 0.00001 0.00001 -0.00000 -0.00091 0.00004 0.00049 0.00028 -0.00165 0.00008 0.00063 0.00037 -0.00076 0.00000 0.00022 0.00034 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00012 0.15825 -0.01178 -0.05210 -0.05338 0.04344 -0.00098 0.04847 -0.00551 -0.00184 -0.00137 0.00002 0.00083 0.00100 0.00062 0.00002 0.00070</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.02429 -0.00235 -0.09092 0.00198 -0.00009 0.33430 -3.58779 3.84165 7.21466 -1.91078 9.86333 1.72599 0.15586 1.12694 -0.49626 -0.00505 0.01079 -0.00873 -0.00484 -0.00990 -0.00618 -0.00361 0.00034 0.00495 0.00449 0.00018 0.00368 0.00172 0.32419 0.05755 0.04274 -0.00097 -1.01954 0.18850 2.17358 1.23209 -1.85913 0.35329 2.83370 1.65019 -0.85645 0.00793 1.00427 1.53291 0.00218 -0.00441 -0.00131 -0.00119 0.01462 -0.01214 0.00092 -0.00326 0.04128 -0.03325 -0.06541 -0.05780 -0.55557 177.90069 -52.63765 -58.56950 -60.00699 -26.33298 0.59260 -29.37968 3.34095 -2.06549 -1.54388 0.10410 3.70165 4.47497 2.78011 0.08415 3.14951</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00867 -0.00084 -0.03244 0.00071 -0.00003 0.11929 -1.28021 1.37080 2.57437 -0.68181 3.51948 0.61588 0.05561 0.40212 -0.17708 -0.00180 0.00385 -0.00312 -0.00173 -0.00353 -0.00220 -0.00129 0.00012 0.00177 0.00160 0.00006 0.00131 0.00061 0.11568 0.02053 0.01525 -0.00035 -0.36380 0.06726 0.77559 0.43964 -0.66338 0.12606 1.01113 0.58883 -0.30560 0.00283 0.35835 0.54698 0.00078 -0.00157 -0.00047 -0.00042 0.00522 -0.00433 0.00033 -0.00116 0.01473 -0.01187 -0.02334 -0.02063 -0.19824 63.47939 -18.78242 -20.89905 -21.41199 -9.39626 0.21145 -10.48340 1.19213 -0.73702 -0.55090 0.03715 1.32084 1.59678 0.99201 0.03003 1.12382</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00810 -0.00078 -0.03033 0.00066 -0.00003 0.11151 -1.19676 1.28144 2.40655 -0.63737 3.29005 0.57573 0.05199 0.37591 -0.16554 -0.00169 0.00360 -0.00291 -0.00162 -0.00330 -0.00206 -0.00120 0.00011 0.00165 0.00150 0.00006 0.00123 0.00057 0.10814 0.01920 0.01426 -0.00032 -0.34008 0.06288 0.72503 0.41098 -0.62014 0.11784 0.94522 0.55044 -0.28568 0.00265 0.33499 0.51132 0.00073 -0.00147 -0.00044 -0.00040 0.00488 -0.00405 0.00031 -0.00109 0.01377 -0.01109 -0.02182 -0.01928 -0.18532 59.34128 -17.55803 -19.53668 -20.01618 -8.78374 0.19767 -9.80001 1.11442 -0.68897 -0.51498 0.03472 1.23474 1.49269 0.92735 0.02807 1.05056</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="73">0.000156 0.000214 0.000844 0.000135 -0.000019 0.001740 0.001336 0.001277 0.011534 -0.001835 0.000448 -0.002511 -0.000874 -0.003791 0.000864 0.000894 0.000862 0.000558 0.000495 0.000467 0.000438 0.000370 0.000439 0.000536 0.000377 0.000239 0.000416 0.000417 0.000668 -0.000109 0.000153 0.001890 -0.000070 -0.000442 -0.000215 0.000306 0.003589 0.002031 0.002051 0.004126 -0.001466 -0.000932 -0.001106 -0.001331 0.000290 0.000270 0.000233 0.000250 0.000821 0.000677 0.001121 0.000547 0.000699 0.000999 0.000655 0.000376 0.002463 0.252984 -0.001406 -0.021064 -0.014804 0.139704 0.027518 0.230610 0.012584 0.000094 0.000685 0.000120 0.000304 -0.001625 0.002256 0.000602 -0.000885</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">0.000295 0.000095 -0.000201 0.000071 0.000420 -0.000675 0.001483 -0.004493 -0.016028 -0.000388 -0.013579 -0.008119 -0.000843 0.004060 -0.000444 -0.000443 -0.000552 -0.000273 -0.000249 -0.000264 -0.000225 -0.000229 -0.000072 0.000286 -0.000149 -0.000076 -0.000177 -0.000213 0.000888 0.001050 0.002195 0.000542 -0.000026 0.000008 0.000510 -0.000139 -0.002570 -0.000259 -0.000984 -0.002397 -0.001746 -0.001142 -0.000605 -0.002094 -0.000146 -0.000126 -0.000123 -0.000125 -0.000403 -0.000268 -0.000603 -0.000290 -0.000431 -0.000944 -0.000506 -0.000361 -0.000970 -0.413606 0.027109 0.038646 0.016400 -0.230247 -0.045039 -0.212208 -0.026005 -0.001597 -0.001246 -0.001064 0.000568 -0.000271 -0.001608 -0.000597 -0.001238</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">-0.000451 -0.000310 -0.000643 -0.000206 -0.000400 -0.001066 -0.002819 0.003216 0.004494 0.002222 0.013132 0.010631 0.001717 -0.000270 -0.000420 -0.000452 -0.000310 -0.000285 -0.000246 -0.000203 -0.000213 -0.000141 -0.000367 -0.000822 -0.000228 -0.000163 -0.000239 -0.000204 -0.001556 -0.000941 -0.002348 -0.002432 0.000096 0.000435 -0.000295 -0.000167 -0.001019 -0.001772 -0.001066 -0.001728 0.003211 0.002074 0.001711 0.003425 -0.000144 -0.000145 -0.000110 -0.000125 -0.000418 -0.000408 -0.000518 -0.000257 -0.000268 -0.000055 -0.000149 -0.000015 -0.001492 0.160621 -0.025704 -0.017582 -0.001596 0.090543 0.017520 -0.018402 0.013421 0.001504 0.000561 0.000944 -0.000872 0.001895 -0.000648 -0.000005 0.002124</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="73">-0.000690 -0.000476 -0.000906 -0.000324 -0.000560 -0.001027 -0.005306 0.007513 0.011902 -0.001606 0.009290 0.005496 -0.000159 0.002343 -0.000496 -0.000149 0.000002 -0.000046 0.000040 0.000074 -0.000009 0.000092 -0.000529 -0.001242 -0.000311 -0.000245 -0.000240 -0.000284 -0.002483 -0.001510 -0.003205 -0.003216 -0.000770 -0.000399 -0.000998 -0.000721 0.002210 0.004081 0.001461 0.000764 0.000197 0.000062 -0.000223 -0.000612 0.000064 0.000109 0.000052 0.000034 -0.000306 -0.000436 -0.000363 -0.000166 -0.000309 0.000155 -0.000173 0.000055 -0.001316 0.166312 -0.042920 -0.003144 -0.009939 0.072329 0.024760 0.185756 0.007592 0.001687 -0.001271 0.000993 0.002343 0.000609 -0.000741 -0.001310 -0.000936</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">0.000055 0.000111 0.000258 0.000077 0.000006 0.000572 -0.003883 0.014866 0.027118 -0.000040 0.023338 0.011535 0.000341 0.003086 0.000275 0.000000 0.000417 0.000016 0.000248 0.000085 -0.000060 0.000244 0.000182 0.000110 0.000184 0.000147 0.000123 0.000298 -0.000510 -0.000517 0.000434 -0.001046 0.001157 0.000683 0.000863 0.000735 0.001577 0.001186 0.000488 -0.000508 -0.000512 -0.000579 -0.000362 -0.002169 0.000057 0.000043 0.000080 0.000022 -0.000236 -0.000202 -0.000511 -0.000229 0.000821 0.001306 0.000763 0.000540 -0.000220 0.663587 0.007789 -0.032181 -0.046933 0.364458 0.063241 0.368463 0.029390 -0.001454 -0.001343 -0.002136 -0.002012 -0.001405 -0.002841 -0.001883 -0.002370</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">-0.000062 -0.000085 -0.000164 -0.000067 -0.000003 -0.000189 -0.005178 0.008012 0.011402 -0.002182 0.012582 0.006701 -0.000895 0.004920 -0.000079 0.000029 -0.000022 -0.000022 -0.000019 0.000019 -0.000003 0.000032 -0.000116 -0.000080 -0.000086 -0.000080 -0.000047 -0.000118 0.000407 0.000674 -0.000622 0.000387 -0.000695 -0.000932 -0.000833 -0.000484 -0.000057 0.000087 0.000048 -0.000333 0.001321 0.000194 0.001464 0.001778 0.000006 0.000009 0.000010 0.000001 0.000037 0.000069 0.000084 0.000037 -0.000118 0.000056 -0.000180 0.000034 0.000076 0.159273 0.032676 -0.013171 -0.021225 0.070841 0.012295 0.128327 0.014030 -0.001514 0.001967 -0.001192 -0.001550 -0.002584 0.000196 0.001013 0.001229</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">0.7335 0.6718 0.1034 -0.1169 -0.0252 0.9928 -0.6696 0.7403 -0.0601</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.061 0.124</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.022 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.041</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">-0.487 -0.3813 0.7858 0.4593 0.6535 0.6017 0.7429 -0.6539 0.1431</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.043 0.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.015 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.014 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.4398 0.8476 0.2969 -0.2715 -0.1896 0.9436 0.8561 -0.4956 0.1468</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.092 0.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.033 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.031 0.063</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">-0.539 -0.4244 0.7275 0.4161 0.6168 0.6681 0.7323 -0.6629 0.1558</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.118 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.042 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6534 0.4424 -0.6143 0.5054 0.3492 0.7891 -0.5636 0.826 -0.0045</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.216 -0.212 0.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.076 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.071 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.22 -0.0839 0.9719 0.3139 0.9372 0.152 0.9236 -0.3385 0.1798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.18 0.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.064 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.06 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">0.4951 0.5436 0.6778 -0.6065 -0.3424 0.7176 -0.6221 0.7664 -0.1602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 0.0029 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.316 0.394 0.922</vector3>
                     <vector3 dictRef="g:coupling.g">-0.47 0.14 0.329</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.439 0.131 0.308</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7301 -0.0012 -0.6834 -0.2631 0.9224 -0.2827 0.6307 0.3862 0.6731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 -0.0091 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.698 -1.22 2.918</vector3>
                     <vector3 dictRef="g:coupling.g">-0.606 -0.435 1.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 -0.407 0.973</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0396 0.8965 -0.4412 0.6942 -0.3423 -0.6332 0.7187 0.2812 0.6359</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0211 -0.0191 0.0402</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.833 -2.559 5.392</vector3>
                     <vector3 dictRef="g:coupling.g">-1.011 -0.913 1.924</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.945 -0.854 1.799</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">0.7403 0.6217 0.2558 0.6556 -0.5833 -0.4796 0.149 -0.5227 0.8394</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -4.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.429 -0.051 0.48</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.018 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.017 0.16</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">-0.0145 0.933 -0.3596 0.8159 -0.1968 -0.5436 0.578 0.3013 0.7584</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0186 -0.0173 0.0359</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.492 -2.327 4.819</vector3>
                     <vector3 dictRef="g:coupling.g">-0.889 -0.83 1.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.831 -0.776 1.608</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5581 0.8288 0.0399 0.6678 0.4772 -0.5712 0.4925 0.2922 0.8198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0085 0.0199</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.543 -1.134 2.677</vector3>
                     <vector3 dictRef="g:coupling.g">-0.551 -0.405 0.955</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.515 -0.378 0.893</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">0.2201 0.9379 0.2679 0.9672 -0.1742 -0.185 0.1268 -0.2999 0.9455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.606 -0.486 1.092</vector3>
                     <vector3 dictRef="g:coupling.g">-0.216 -0.173 0.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.202 -0.162 0.364</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8299 0.0798 -0.5522 0.4765 -0.6162 0.6271 0.2902 0.7836 0.5494</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0028 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.998 -1.472 4.47</vector3>
                     <vector3 dictRef="g:coupling.g">-1.07 -0.525 1.595</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.0 -0.491 1.491</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">0.3321 0.9388 -0.091 -0.147 0.1468 0.9782 0.9317 -0.3115 0.1867</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.082 -0.064 0.146</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.023 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.021 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.081 0.7485 -0.6582 0.0737 0.654 0.7529 0.994 -0.1095 -0.0022</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.057 0.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.02 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.019 0.041</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0549 0.9818 0.1818 -0.2996 -0.1899 0.935 0.9525 -0.0032 0.3045</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.075 -0.059 0.134</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.021 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.02 0.045</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">0.0186 0.6197 0.7846 0.056 0.7829 -0.6196 0.9983 -0.0555 0.0202</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.041 -0.035 0.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.012 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.012 0.025</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">-0.2853 0.3395 0.8963 0.0627 0.9398 -0.336 0.9564 0.0396 0.2894</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.032 0.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.011 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.011 0.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0805 0.9839 -0.1599 -0.1394 0.1477 0.9792 0.987 0.1011 0.1253</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.037 -0.028 0.065</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.01 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.009 0.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0504 0.9035 0.4256 0.0774 -0.4284 0.9003 0.9957 -0.0124 -0.0915</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.116 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.041 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3134 0.8186 0.4813 -0.2357 -0.558 0.7957 0.9199 0.1359 0.3678</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.126 0.257</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.045 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.042 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0725 0.4267 0.9015 0.5487 0.7377 -0.3933 0.8329 -0.5232 0.1806</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.016 -0.016 0.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.006 0.011</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.005 -0.005 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">-0.5623 -0.5737 0.5956 0.3677 0.4717 0.8014 0.7407 -0.6696 0.0543</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.033 -0.032 0.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.011 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.011 0.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.4117 0.9105 0.0391 -0.2394 0.0666 0.9686 0.8793 -0.4082 0.2454</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.039 -0.038 0.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.013 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.013 0.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2823 0.0558 0.9577 0.456 0.8861 0.0828 0.844 -0.4601 0.2756</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.112 0.224</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.04 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.037 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.138 0.7334 0.6657 -0.3438 -0.5948 0.7266 0.9288 -0.3292 0.1701</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.141 -0.138 0.279</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.049 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.046 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0715 0.6277 0.7752 0.4826 0.7019 -0.5238 0.8729 -0.3367 0.3531</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.174 -0.171 0.345</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.061 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.057 0.115</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.6456 0.5178 0.5613 -0.3335 -0.47 0.8172 -0.687 0.7148 0.1308</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.237 -0.212 0.449</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.076 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.071 0.15</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">0.6357 0.2036 0.7446 -0.5409 -0.5706 0.6179 -0.5507 0.7956 0.2526</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.639 -0.593 1.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 -0.211 0.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 -0.198 0.411</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">-0.0086 0.1273 0.9918 0.8099 0.5826 -0.0678 -0.5864 0.8027 -0.1081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0022 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.297 -1.168 2.465</vector3>
                     <vector3 dictRef="g:coupling.g">-0.463 -0.417 0.88</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.433 -0.39 0.822</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">0.3847 0.2704 0.8825 0.505 0.7387 -0.4464 0.7727 -0.6174 -0.1477</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.478 -1.008 2.486</vector3>
                     <vector3 dictRef="g:coupling.g">-0.527 -0.36 0.887</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.493 -0.336 0.829</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">0.764 0.1314 -0.6317 0.2335 0.8564 0.4605 0.6015 -0.4993 0.6236</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.082 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.029 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.027 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6948 -0.3551 -0.6255 0.6134 0.7466 0.2575 0.3756 -0.5626 0.7365</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.455 -0.342 0.797</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.122 0.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.114 0.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7503 0.127 -0.6488 0.3888 0.709 0.5884 -0.5347 0.6937 -0.4826</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.603 -0.388 0.992</vector3>
                     <vector3 dictRef="g:coupling.g">-0.215 -0.139 0.354</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.201 -0.13 0.331</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6948 0.3342 -0.6368 0.1533 0.7963 0.5851 0.7027 -0.5042 0.502</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.382 -0.338 0.719</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.121 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.113 0.24</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3415 0.9071 0.2461 -0.1607 -0.3144 0.9356 0.9261 0.2799 0.2531</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0013 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.459 -0.17 0.629</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.061 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.057 0.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5968 0.7204 0.3534 0.1066 -0.3654 0.9247 0.7953 0.5895 0.1413</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0017 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.919 -0.891 2.81</vector3>
                     <vector3 dictRef="g:coupling.g">-0.685 -0.318 1.003</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.64 -0.297 0.937</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">-0.3876 0.8819 0.2685 -0.011 -0.2956 0.9552 0.9218 0.3673 0.1243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0011 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.86 -0.58 1.44</vector3>
                     <vector3 dictRef="g:coupling.g">-0.307 -0.207 0.514</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.287 -0.193 0.48</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0833 0.9438 0.3198 0.1231 -0.3087 0.9432 0.9889 0.118 -0.0905</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0017 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.375 -0.899 2.275</vector3>
                     <vector3 dictRef="g:coupling.g">-0.491 -0.321 0.812</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.459 -0.3 0.759</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4038 0.8794 -0.2522 0.9105 0.4131 -0.0173 -0.089 0.2366 0.9675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0014 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.297 -0.183 0.481</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.065 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.061 0.16</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.481 0.8661 -0.1361 0.8578 0.497 0.1309 -0.181 0.0538 0.982</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.644 -0.525 1.169</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.187 0.417</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.175 0.39</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">0.2458 0.8842 -0.3972 0.9622 -0.1729 0.2105 -0.1175 0.4339 0.8933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.707 -0.611 1.318</vector3>
                     <vector3 dictRef="g:coupling.g">-0.252 -0.218 0.47</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.236 -0.204 0.44</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0496 0.9532 -0.2982 0.9369 0.1478 0.3167 -0.346 0.2637 0.9004</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0022 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.397 -1.153 2.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.499 -0.411 0.91</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 -0.385 0.851</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">-0.1777 0.9165 0.3584 -0.064 -0.3742 0.9252 0.982 0.1414 0.1251</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.02 0.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.007 0.015</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.007 0.014</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2653 0.8943 0.3603 0.0029 -0.3729 0.9278 0.9642 0.2472 0.0964</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.083 -0.079 0.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.028 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.026 0.054</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">-0.2251 0.8535 0.47 -0.1181 -0.5027 0.8564 0.9672 0.1373 0.2139</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.068 0.138</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.024 0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.023 0.046</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">-0.1051 0.9062 0.4096 -0.0151 -0.4133 0.9105 0.9943 0.0895 0.0571</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.069 -0.067 0.135</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.024 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.022 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2827 0.7909 0.5427 0.0157 -0.5695 0.8219 0.9591 -0.2238 -0.1734</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.06 0.125</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.021 0.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.02 0.042</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">0.3448 0.5346 0.7716 0.1895 0.7654 -0.615 0.9193 -0.3583 -0.1626</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.241 -0.23 0.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.082 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 -0.077 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3109 0.7755 0.5495 0.1049 -0.6026 0.7911 0.9446 -0.1884 -0.2687</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.368 -0.346 0.714</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.124 0.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.116 0.238</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2951 0.7698 0.5659 0.091 -0.6123 0.7854 0.9511 -0.1803 -0.2507</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.174 -0.167 0.341</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.06 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.056 0.114</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5151 -0.1906 0.8357 0.0692 0.9625 0.2622 0.8544 -0.1928 0.4826</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.065 0.165</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.023 0.059</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.022 0.055</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">-0.3917 0.77 0.5037 -0.4012 -0.6356 0.6596 0.828 0.0562 0.5579</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.526 -0.482 1.008</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.172 0.36</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.175 -0.161 0.336</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.384 0.5082 0.7709 0.3731 0.8491 -0.3739 0.8446 -0.144 0.5157</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.346 -0.268 0.614</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.096 0.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.089 0.205</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">-0.5754 0.1204 0.8089 0.022 0.991 -0.1319 0.8176 0.0581 0.5729</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.21 -0.194 0.405</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.069 0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.065 0.135</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">0.0455 -0.0298 0.9985 0.3219 0.9467 0.0136 0.9457 -0.3208 -0.0526</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.803 -0.756 1.558</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.27 0.556</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.268 -0.252 0.52</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">-0.5613 -0.4257 0.7097 -0.4077 0.8885 0.2105 0.7202 0.1711 0.6723</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4598 -0.4522 0.912</vector3>
                     <vector3 dictRef="g:coupling.mhz">-61.703 -60.678 122.38</vector3>
                     <vector3 dictRef="g:coupling.g">-22.017 -21.651 43.668</vector3>
                     <vector3 dictRef="g:coupling.ten">-20.582 -20.24 40.822</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5056 -0.5261 0.6838 0.6962 0.2194 0.6835 -0.5096 0.8216 0.2554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0566 -0.0073 0.0639</vector3>
                     <vector3 dictRef="g:coupling.mhz">-30.201 -3.886 34.087</vector3>
                     <vector3 dictRef="g:coupling.g">-10.777 -1.387 12.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-10.074 -1.296 11.37</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7107 0.1239 0.6925 0.6984 -0.242 -0.6735 0.0841 0.9623 -0.2585</matrix>
                     <vector3 dictRef="g:coupling.au">-0.053 0.0111 0.0419</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.108 1.484 5.624</vector3>
                     <vector3 dictRef="g:coupling.g">-2.536 0.529 2.007</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.371 0.495 1.876</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7104 0.2678 0.6509 -0.4551 0.8802 0.1345 -0.5369 -0.3918 0.7472</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0616 0.0183 0.0433</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.26 2.455 5.805</vector3>
                     <vector3 dictRef="g:coupling.g">-2.947 0.876 2.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.755 0.819 1.936</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6106 -0.3299 0.72 -0.3228 0.9338 0.1541 0.7232 0.1383 0.6767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.251 -0.2436 0.4945</vector3>
                     <vector3 dictRef="g:coupling.mhz">18.161 17.624 -35.785</vector3>
                     <vector3 dictRef="g:coupling.g">6.48 6.289 -12.769</vector3>
                     <vector3 dictRef="g:coupling.ten">6.058 5.879 -11.937</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4515 0.8564 0.2503 -0.5153 -0.4793 0.7105 0.7284 0.1918 0.6577</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0545 -0.0366 0.0911</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.944 2.652 -6.595</vector3>
                     <vector3 dictRef="g:coupling.g">1.407 0.946 -2.353</vector3>
                     <vector3 dictRef="g:coupling.ten">1.315 0.884 -2.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6189 0.4713 0.6284 0.0871 0.8363 -0.5413 0.7807 0.2803 0.5586</matrix>
                     <vector3 dictRef="g:coupling.au">-0.285 -0.2759 0.5609</vector3>
                     <vector3 dictRef="g:coupling.mhz">20.623 19.966 -40.589</vector3>
                     <vector3 dictRef="g:coupling.g">7.359 7.124 -14.483</vector3>
                     <vector3 dictRef="g:coupling.ten">6.879 6.66 -13.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0704 0.9359 -0.3452 0.7339 -0.283 -0.6175 0.6756 0.2099 0.7067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0306 -0.0151 0.0457</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.215 1.091 -3.306</vector3>
                     <vector3 dictRef="g:coupling.g">0.79 0.389 -1.18</vector3>
                     <vector3 dictRef="g:coupling.ten">0.739 0.364 -1.103</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4431 0.8815 0.1633 0.7191 0.2407 0.6518 -0.5352 -0.4063 0.7406</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -7.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.366 -0.088 0.454</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.032 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.03 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1373 0.8632 -0.4859 0.7928 0.1983 0.5764 -0.5939 0.4643 0.6571</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -6.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.343 -0.082 0.425</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.029 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.027 0.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8002 -0.244 0.5478 -0.0078 0.9092 0.4163 -0.5996 -0.3374 0.7257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.877 -0.864 1.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.313 -0.308 0.621</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.293 -0.288 0.581</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6685 -0.1468 0.7291 -0.3897 0.7658 0.5115 0.6334 0.6261 -0.4547</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0017 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.283 -0.886 2.169</vector3>
                     <vector3 dictRef="g:coupling.g">-0.458 -0.316 0.774</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.428 -0.295 0.723</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7089 0.4669 0.5286 -0.6562 0.7114 0.2516 -0.2586 -0.5252 0.8107</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0017 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.212 -0.932 2.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.432 -0.333 0.765</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.404 -0.311 0.715</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5282 0.2783 0.8022 -0.0404 0.9519 -0.3036 0.8482 -0.128 -0.514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0016 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.307 -0.875 2.182</vector3>
                     <vector3 dictRef="g:coupling.g">-0.466 -0.312 0.779</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.436 -0.292 0.728</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7045 0.2383 0.6686 0.1424 0.8754 -0.462 0.6953 -0.4206 -0.5828</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.869 -0.717 1.586</vector3>
                     <vector3 dictRef="g:coupling.g">-0.31 -0.256 0.566</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.29 -0.239 0.529</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</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">PT959685.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-15T12:50:10.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="129">-19.30200 -19.30034 -19.24700 -19.24257 -14.52956 -14.52442 -10.42986 -10.42684 -10.36837 -10.35618 -10.35416 -10.35234 -10.34956 -10.34934 -10.34410 -10.33016 -10.28576 -10.28471 -10.28407 -10.28310 -10.28279 -10.28165 -10.28069 -10.27909 -10.27791 -10.27645 -10.27374 -10.27366 -10.26963 -10.26936 -10.26823 -10.26276 -10.25509 -10.25134 -6.77700 -1.20678 -1.20123 -1.15998 -1.11114 -1.10726 -1.04167 -0.93241 -0.92737 -0.89340 -0.89163 -0.85757 -0.85295 -0.85221 -0.84847 -0.84505 -0.83085 -0.79236 -0.78718 -0.77317 -0.76992 -0.75197 -0.74453 -0.74264 -0.74015 -0.72701 -0.69392 -0.68263 -0.65350 -0.64750 -0.63975 -0.63429 -0.63287 -0.63184 -0.62571 -0.59773 -0.58903 -0.58523 -0.57835 -0.57454 -0.57090 -0.56210 -0.55068 -0.54987 -0.54892 -0.54562 -0.54353 -0.54196 -0.54029 -0.51779 -0.51251 -0.50638 -0.50317 -0.49995 -0.49768 -0.49312 -0.49044 -0.48749 -0.48666 -0.48473 -0.48166 -0.47937 -0.47698 -0.47654 -0.46862 -0.46608 -0.46326 -0.46024 -0.45901 -0.45660 -0.45391 -0.44593 -0.43806 -0.43177 -0.42968 -0.42432 -0.42240 -0.40428 -0.40103 -0.39330 -0.39302 -0.38989 -0.38904 -0.38157 -0.37587 -0.37129 -0.36279 -0.36142 -0.35114 -0.33860 -0.31614 -0.29168 -0.28687 -0.28141 -0.27129</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.21142163e-01 -2.74727538e+00 4.07310101e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5621 -6.9829 1.0353</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0815</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-196.6225 -194.0853 -205.5016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5455 -4.9686 4.1813</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1140 4.6512 -6.7652 -5.5455 -4.9686 4.1813</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.4567 -121.3778 -44.4468 24.0132 -44.6123 42.6290 -14.2782 -31.6468 12.5875 -18.2290</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11075.2446 -4150.2233 -3712.9232 31.2058 -95.6869 -137.7090 96.0762 20.2149 23.8634 -2563.4317 -2512.6773 -1464.3468 -49.3355 0.7845 72.4680</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </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">
                  <array dataType="xsd:string" delimiter="|" size="128">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1523.5705925</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.760485</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750087</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.673E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.839E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.1828354,4.0934675,-5.276303,-3.9527071,-2.8157326,3.6907884</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H38B1N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5416905 2.3563507 1.3843808</array>
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            <molecule formalCharge="0" id="mol9999" spinMultiplicity="2">
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                        id="a1"
                        x3="0.0292968"
                        y3="4.2456702"
                        z3="0.13056613">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002308 -0.000001624 0.000002259</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002676 0.000003089 -0.000000957</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002241 0.000000438 0.000000181</array>
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                     <property dictRef="cc:force">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
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               </parameter>
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                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                        z3="-3.097704">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a53"
                        x3="2.027738"
                        y3="1.162166"
                        z3="2.465181">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="1.139786"
                        y3="1.804538"
                        z3="2.369254">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="1.648083"
                        y3="0.165392"
                        z3="2.732115">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="2.625387"
                        y3="1.534934"
                        z3="3.309699">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="0.633296"
                        y3="-0.195465"
                        z3="-1.285237">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a58"
                        x3="-3.59434"
                        y3="1.157093"
                        z3="-1.189583">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.12554"
                        y3="2.059138"
                        z3="-0.888314">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a60"
                        x3="-3.958424"
                        y3="-0.09619"
                        z3="-0.52676">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="-2.672611"
                        y3="1.340824"
                        z3="-2.312242">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a62"
                        x3="-3.524286"
                        y3="-1.198976"
                        z3="-0.76092">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a63"
                        x3="-4.899899"
                        y3="0.1327"
                        z3="0.402786">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a64"
                        x3="-2.583872"
                        y3="2.399538"
                        z3="-2.89335">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a65"
                        x3="-1.955478"
                        y3="0.264142"
                        z3="-2.640949">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a66"
                        x3="-5.283224"
                        y3="-0.980916"
                        z3="1.186523">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a67"
                        x3="-1.059542"
                        y3="0.418983"
                        z3="-3.727442">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a68"
                        x3="-6.030549"
                        y3="-0.612252"
                        z3="1.89805">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a69"
                        x3="-5.714246"
                        y3="-1.774876"
                        z3="0.559097">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a70"
                        x3="-4.414345"
                        y3="-1.38683"
                        z3="1.725393">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a71"
                        x3="-0.365415"
                        y3="1.251881"
                        z3="-3.547907">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="-0.503076"
                        y3="-0.522393"
                        z3="-3.798593">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="-1.608528"
                        y3="0.611821"
                        z3="-4.661045">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
               </bondArray>
               <formula concise="C28H38BN2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">439.12159999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H31BN2.C5H7O4/c1-15-11-17(3)21(18(4)12-15)24(23-25(7)9-10-26(23)8)22-19(5)13-16(2)14-20(22)6;1-8-4(6)3-5(7)9-2/h9-14,24H,1-8H3;3H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,45,33,37,49,53,25,29,2,1,10,11,18,19,12,20,8,9,16,17,7,15,3,6,23,24;66,67,58,60,61,62,64,63,65/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(25,26);(1,2)(4,5)(6,7)(8,9)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.4;3.3,4.3,5.3,6.1,7.1/rA:73nC3C3C3HHB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHNNCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;;s2;s1;s3;s6;s7;s7;s8;s9;s10s11;s10;s11;s6;s15;s15;s16;s17;s18s19;s18;s19;s2s3;s1s3;s23;s25;s25;s25;s24;s29;s29;s29;s8;s33;s33;s33;s9;s37;s37;s37;s12;s41;s41;s41;s20;s45;s45;s45;s16;s49;s49;s49;s17;s53;s53;s53;s6;;s58;s58;s58;s60;s60;s61;s61;s63;s65;s66;s66;s66;s67;s67;s67;/rC:.9076,-4.1213,-.5386;2.0876,-4.0127,.1194;1.2354,-1.9449,-.091;2.8098,-4.768,.4141;.3857,-4.9902,-.9276;.9991,-.3338,-.1188;-.2737,.1994,.7579;-.9271,-.4911,1.802;-.7705,1.4917,.4395;-2.0285,.0761,2.4634;-1.8718,2.0274,1.1168;-2.5252,1.333,2.1387;-2.4969,-.4811,3.2821;-2.2124,3.0349,.8556;2.4181,.4713,.0248;3.3008,.4914,-1.0846;2.8483,1.1403,1.1957;4.5331,1.1512,-1.0149;4.0851,1.796,1.2311;4.9465,1.8206,.1358;5.1921,1.1416,-1.8895;4.3898,2.2996,2.1546;2.2738,-2.6721,.3865;.4065,-2.8453,-.6641;3.4217,-2.1629,1.1222;3.9566,-3.0178,1.5534;4.0908,-1.594,.4651;3.0892,-1.5015,1.9296;-.8954,-2.5401,-1.2306;-1.0672,-3.1746,-2.1093;-1.6895,-2.7078,-.4924;-.9384,-1.4849,-1.5156;-.4537,-1.8331,2.3172;-.9116,-2.0604,3.2904;-.711,-2.663,1.641;.637,-1.8571,2.4562;-.0895,2.3668,-.5816;-.7181,3.2219,-.8652;.865,2.7507,-.188;.1673,1.8029,-1.4876;-3.7128,1.9305,2.8446;-4.0015,1.3337,3.7221;-3.5026,2.9556,3.1865;-4.5812,1.9762,2.1683;6.2569,2.5629,.1847;6.1275,3.6117,-.1298;6.6752,2.5766,1.202;7.0026,2.1105,-.4857;2.964,-.2115,-2.3802;2.7492,-1.2813,-2.2295;2.0652,.2195,-2.8464;3.7936,-.1355,-3.0977;2.0277,1.1622,2.4652;1.1398,1.8045,2.3693;1.6481,.1654,2.7321;2.6254,1.5349,3.3097;.6333,-.1955,-1.2852;-3.5943,1.1571,-1.1896;-4.1255,2.0591,-.8883;-3.9584,-.0962,-.5268;-2.6726,1.3408,-2.3122;-3.5243,-1.199,-.7609;-4.8999,.1327,.4028;-2.5839,2.3995,-2.8933;-1.9555,.2641,-2.6409;-5.2832,-.9809,1.1865;-1.0595,.419,-3.7274;-6.0305,-.6123,1.8981;-5.7142,-1.7749,.5591;-4.4143,-1.3868,1.7254;-.3654,1.2519,-3.5479;-.5031,-.5224,-3.7986;-1.6085,.6118,-4.661;</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="73">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">12 12 12 1 1 11 12 12 12 12 12 12 1 1 12 12 12 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">0 0 0 1 1 3 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "49_2COOME_p.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="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">1 1 1 2 2 3 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 23 24 25 25 25 29 29 29 33 33 33 37 37 37 41 41 41 45 45 45 49 49 49 51 53 53 53 58 58 58 60 60 61 61 63 65 66 66 66 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 5 24 4 23 6 23 24 7 15 57 8 9 10 33 11 37 12 13 12 14 41 16 17 18 49 19 53 20 21 20 22 45 25 29 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 50 51 52 64 54 55 56 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="75">1.3554 1.0857 1.3766 1.0857 1.3796 1.6286 1.3546 1.3514 1.635 1.6378 1.2302 1.412 1.4206 1.4044 1.5135 1.3995 1.5074 1.3899 1.0955 1.3977 1.0951 1.5052 1.4178 1.4155 1.3995 1.512 1.4002 1.5118 1.394 1.0951 1.3937 1.0952 1.5068 1.4554 1.4522 1.0968 1.0969 1.0954 1.0974 1.0971 1.0938 1.0993 1.101 1.0998 1.0984 1.1015 1.0977 1.0999 1.1008 1.1016 1.1026 1.1001 1.1001 1.1016 1.1004 1.0995 5.1351 1.1001 1.0995 1.0997 1.0893 1.4638 1.4641 1.2081 1.3427 1.211 1.3348 1.4147 1.4167 1.0958 1.0999 1.1 1.099 1.0959 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="130">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">2 2 5 1 1 4 6 6 23 3 3 3 7 7 15 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 3 1 1 3 23 23 23 26 26 27 24 24 24 30 30 31 8 8 8 34 34 35 9 9 9 38 38 39 12 12 12 42 42 43 20 20 20 46 46 47 16 16 16 50 50 51 49 17 17 17 54 54 55 59 59 60 58 58 62 58 58 64 60 51 61 63 63 63 68 68 69 65 65 65 71 71 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 51 53 53 53 53 53 53 58 58 58 60 60 60 61 61 61 63 64 65 66 66 66 66 66 66 67 67 67 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">5 24 24 4 23 23 23 24 24 7 15 57 15 57 57 8 9 9 10 33 33 11 37 37 12 13 13 12 14 14 11 41 41 16 17 17 18 49 49 19 53 53 20 21 21 20 22 22 19 45 45 3 25 25 3 29 29 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 64 54 55 56 55 56 56 60 61 61 62 63 63 64 65 65 66 61 67 68 69 70 69 70 70 71 72 73 72 73 73</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="130">131.0343 106.6796 122.2859 130.927 106.8123 122.2595 130.4103 124.2578 105.1892 115.2391 111.0453 99.8194 117.8534 103.9004 106.5897 126.6742 116.6615 116.664 120.9081 122.7264 116.2992 120.9945 121.4657 117.4543 122.3716 118.8095 118.7995 122.1081 118.7851 119.0824 116.9397 122.0993 120.9609 118.5407 124.6231 116.8274 121.0577 121.6816 117.2549 120.7093 122.4445 116.8336 121.9123 119.0736 119.0141 122.2956 118.8452 118.857 117.1927 121.4161 121.38 110.4869 122.9724 126.5105 110.8285 123.8321 125.1186 108.101 111.0833 110.1461 110.011 109.208 108.2763 109.3339 110.7512 109.8512 109.7054 110.0594 107.1166 110.7602 112.7171 111.8737 106.8893 107.2601 107.0349 111.613 110.5952 111.5034 108.473 108.7028 105.7338 111.4586 111.3866 110.5222 107.9182 107.7742 107.6157 110.933 111.5204 111.5399 107.2493 107.2733 108.1171 112.1925 111.2805 111.0396 106.1979 107.6712 108.2266 155.4554 111.9204 112.222 110.7801 105.7721 107.9195 107.9695 117.5472 114.528 127.679 127.1877 109.9948 122.8051 121.5871 115.2039 123.2084 116.0617 71.9881 116.1339 106.242 111.0008 110.3549 110.2432 110.1669 108.82 110.9144 106.083 110.7571 109.9333 108.7227 110.4193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">5 5 24 24 2 2 5 5 1 1 4 4 23 23 23 24 24 24 6 6 24 24 6 6 23 23 3 3 15 15 57 57 3 3 7 7 57 57 6 6 9 9 6 6 8 8 7 7 33 33 7 7 7 10 10 10 7 7 37 37 7 7 7 11 11 11 8 8 13 13 9 9 14 14 10 10 10 11 11 11 6 6 17 17 6 6 16 16 15 15 49 49 15 15 15 18 18 18 15 15 53 53 15 15 15 19 19 19 16 16 21 21 17 17 22 22 18 18 18 19 19 19 2 2 2 3 3 3 1 1 1 3 3 3 16 50 52 49 59 59 61 61 59 59 60 60 58 62 58 65 58 64 60 60 60 61 61 61</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 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 49 49 49 51 58 58 58 58 58 58 58 58 60 60 61 61 61 61 63 63 63 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">2 2 2 2 24 24 24 24 23 23 23 23 6 6 6 6 6 6 23 23 23 23 24 24 24 24 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 33 33 33 33 33 33 11 11 11 11 37 37 37 37 37 37 12 12 12 12 12 12 12 12 41 41 41 41 41 41 16 16 16 16 17 17 17 17 18 18 18 18 49 49 49 49 49 49 19 19 19 19 53 53 53 53 53 53 20 20 20 20 20 20 20 20 45 45 45 45 45 45 25 25 25 25 25 25 29 29 29 29 29 29 51 51 51 64 60 60 60 60 61 61 61 61 63 63 64 64 65 65 66 66 66 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">4 23 4 23 3 29 3 29 3 25 3 25 7 15 57 7 15 57 2 25 2 25 1 29 1 29 8 9 8 9 8 9 16 17 16 17 16 17 10 33 10 33 11 37 11 37 12 13 12 13 34 35 36 34 35 36 12 14 12 14 38 39 40 38 39 40 11 41 11 41 10 41 10 41 42 43 44 42 43 44 18 49 18 49 19 53 19 53 20 21 20 21 50 51 52 50 51 52 20 22 20 22 54 55 56 54 55 56 19 45 19 45 18 45 18 45 46 47 48 46 47 48 26 27 28 26 27 28 30 31 32 30 31 32 64 64 64 61 62 63 62 63 64 65 64 65 66 66 51 51 67 67 68 69 70 71 72 73</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">0.6062 -179.8001 -179.2447 0.3489 -0.5927 -175.4316 179.5403 4.7013 0.0011 178.1211 179.6381 -2.2419 -116.4145 20.8773 133.0293 68.5938 -154.1145 -41.9624 -176.0667 5.8956 -0.3545 -178.3922 176.6318 -8.6097 0.5813 175.3398 19.4794 -160.743 -114.7977 64.9798 127.5925 -52.63 73.3788 -105.5077 -150.5614 30.5521 -34.3973 146.7162 -178.9905 4.0797 1.232 -175.6979 178.8557 -4.5944 -1.344 175.2059 -0.4008 -178.7794 176.7183 -1.6602 164.1789 -76.1165 44.5677 -12.8829 106.8217 -132.4941 0.6284 178.814 -176.0554 2.1301 167.3625 -71.7757 45.5729 -15.9702 104.8916 -137.7598 -0.3662 179.5185 178.0125 -2.1028 0.2514 -179.6347 -177.929 2.1849 9.4479 130.0424 -110.3781 -170.672 -50.0776 69.502 -179.3125 -0.2154 -0.3393 178.7578 179.5132 0.8462 0.6094 -178.0576 -0.3233 179.6783 -179.459 0.5427 -56.0031 62.8267 -176.5454 123.1269 -118.0434 2.5845 -0.2374 -179.6934 178.502 -0.9541 -72.016 46.7285 167.4908 109.2684 -131.9872 -11.2248 0.6979 -178.105 -179.3037 1.8933 -0.4208 178.3826 179.0351 -2.1615 90.0221 -150.4984 -29.5007 -88.7307 30.7488 151.7465 -10.2567 110.5316 -129.5054 167.5521 -71.6596 48.3033 -41.1444 79.8573 -162.0169 144.7554 -94.243 23.8829 -34.7706 87.5907 -157.0397 -58.8175 176.7717 -1.9669 2.8142 -175.9243 -4.1268 176.1571 169.9848 -9.7313 -175.9125 5.2831 146.0035 -34.3036 179.8323 0.1214 178.6777 -61.4635 59.2658 55.9575 175.2992 -64.8609</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="213">0.00010 0.00019 0.00047 0.00074 0.00083 0.00226 0.00227 0.00261 0.00272 0.00315 0.00417 0.00479 0.00684 0.00713 0.00767 0.00954 0.01109 0.01160 0.01276 0.01354 0.01533 0.01631 0.01660 0.01764 0.01817 0.01957 0.01977 0.02005 0.02020 0.02072 0.02216 0.02276 0.02338 0.02412 0.02470 0.02540 0.02589 0.02667 0.02936 0.03180 0.03534 0.03758 0.03987 0.04263 0.04498 0.04613 0.04888 0.05420 0.05441 0.05562 0.05574 0.05585 0.05604 0.05712 0.05745 0.05775 0.05790 0.05796 0.05824 0.05906 0.05928 0.05949 0.06137 0.06400 0.06570 0.08000 0.08113 0.08168 0.08242 0.08332 0.08468 0.09417 0.10206 0.10355 0.10613 0.11061 0.11671 0.11828 0.11861 0.11949 0.11988 0.12048 0.12081 0.12466 0.12567 0.12659 0.12974 0.13296 0.13375 0.13405 0.13819 0.13974 0.14123 0.14143 0.14207 0.14364 0.14396 0.14582 0.14611 0.15060 0.15124 0.15403 0.15707 0.17026 0.17415 0.17839 0.17987 0.18053 0.18133 0.18264 0.18363 0.18389 0.18460 0.18625 0.18943 0.18980 0.19083 0.19178 0.19253 0.19340 0.19509 0.19551 0.20683 0.20765 0.20944 0.21966 0.22179 0.22833 0.23192 0.24703 0.25250 0.25570 0.25873 0.26644 0.27005 0.28029 0.28506 0.28708 0.30812 0.31616 0.31752 0.32750 0.32882 0.33343 0.33575 0.33916 0.34011 0.34072 0.34134 0.34148 0.34309 0.34371 0.34407 0.34450 0.34461 0.34510 0.34519 0.34540 0.34554 0.34579 0.34611 0.34658 0.34681 0.34706 0.34746 0.34839 0.34936 0.35060 0.35163 0.35329 0.35415 0.35493 0.35548 0.35571 0.35626 0.35645 0.35682 0.35783 0.35954 0.36106 0.37328 0.37719 0.38239 0.38331 0.38426 0.39061 0.40030 0.40099 0.41254 0.42004 0.43996 0.44107 0.45071 0.46441 0.47507 0.47854 0.48438 0.48883 0.49141 0.49776 0.50905 0.51021 0.51963 0.52615 0.53612 0.59629 0.65177 0.72262 0.81046 0.90571 0.91588 2.00238 7.77243</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 86.97 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142840 0.00000201 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000168 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="363">2.56135 2.05166 2.60140 2.05165 2.60712 3.07754 2.55991 2.55381 3.08962 3.09488 2.32476 2.66821 2.68454 2.65400 2.86004 2.64457 2.84859 2.62652 2.07013 2.64124 2.06943 2.84449 2.67930 2.67493 2.64467 2.85719 2.64610 2.85688 2.63425 2.06951 2.63364 2.06955 2.84749 2.75038 2.74429 2.07266 2.07289 2.07003 2.07373 2.07320 2.06707 2.07742 2.08057 2.07830 2.07576 2.08154 2.07430 2.07841 2.08020 2.08176 2.08353 2.07882 2.07884 2.08166 2.07941 2.07767 9.69785 2.07895 2.07781 2.07814 2.05852 2.76612 2.76685 2.28294 2.53730 2.28839 2.52229 2.67336 2.67726 2.07068 2.07854 2.07878 2.07680 2.07087 2.07884 2.28697 1.86192 2.13429 2.28511 1.86422 2.13383 2.27612 2.16867 1.83590 2.01134 1.93811 1.74208 2.05698 1.81334 1.86037 2.21086 2.03613 2.03618 2.11023 2.14199 2.02981 2.11175 2.11995 2.04999 2.13578 2.07361 2.07345 2.13119 2.07322 2.07836 2.04099 2.13106 2.11113 2.06892 2.17507 2.03904 2.11284 2.12374 2.04650 2.10677 2.13704 2.03916 2.12777 2.07823 2.07718 2.13445 2.07424 2.07445 2.04541 2.11899 2.11859 1.92836 2.14627 2.20803 1.93432 2.16132 2.18369 1.88671 1.93877 1.92241 1.92006 1.90603 1.88979 1.90823 1.93299 1.91729 1.91469 1.92088 1.86955 1.93312 1.96732 1.95256 1.86556 1.87203 1.86810 1.94802 1.93025 1.94612 1.89320 1.89720 1.84541 1.94531 1.94405 1.92901 1.88349 1.88107 1.87823 1.93615 1.94641 1.94672 1.87191 1.87221 1.88700 1.95816 1.94210 1.93801 1.85349 1.87926 1.88896 2.71436 1.95337 1.95864 1.93349 1.84606 1.88356 1.88442 2.05161 1.99888 2.22840 2.21981 1.91979 2.14337 2.12206 2.01071 2.15040 2.02565 1.25639 2.02693 1.85427 1.93734 1.92603 1.92412 1.92276 1.89928 1.93580 1.85151 1.93307 1.91867 1.89757 1.92722 0.01051 -3.13815 -3.12845 0.00608 -0.01033 -3.06182 3.13361 0.08212 0.00003 3.10883 3.13531 -0.03907 -2.03209 0.36423 2.32164 1.19701 -2.68986 -0.73245 -3.07286 0.10295 -0.00619 -3.11356 3.08273 -0.15037 0.01014 3.06023 0.33990 -2.80539 -2.00379 1.13410 2.22669 -0.91860 1.28079 -1.84126 -2.62759 0.53355 -0.60017 2.56097 -3.12364 0.07153 0.02165 -3.06636 3.12140 -0.08040 -0.02351 3.05788 -0.00712 -3.12040 3.08420 -0.02908 2.86532 -1.32862 0.77773 -0.22500 1.86425 -2.31259 0.01089 3.12086 -3.07283 0.03714 2.92112 -1.25264 0.79550 -0.27864 1.83079 -2.40425 -0.00640 3.13335 3.10688 -0.03655 0.00450 -3.13527 -3.10539 0.03803 0.16275 2.26745 -1.92869 -2.98076 -0.87606 1.21099 -3.12935 -0.00346 -0.00578 3.12011 3.13283 0.01450 0.01048 -3.10785 -0.00567 3.13595 -3.13224 0.00938 -0.97772 1.09619 -3.08166 2.14875 -2.06053 0.04481 -0.00408 -3.13621 3.11551 -0.01662 -1.25664 0.81582 2.92352 1.90736 -2.30337 -0.19566 0.01211 -3.10854 -3.12951 0.03302 -0.00729 3.11336 3.12484 -0.03769 1.56637 -2.63142 -0.51960 -1.55340 0.53200 2.64381 -0.17901 1.92915 -2.26028 2.92436 -1.25066 0.84310 -0.71734 1.39451 -2.82695 2.52725 -1.64408 0.41764 -0.60653 1.52904 -2.74049 -1.02620 3.08504 -0.03450 0.04896 -3.07058 -0.07268 3.07383 2.96609 -0.17058 -3.07030 0.09220 2.54842 -0.59850 3.13890 0.00232 3.11879 -1.07245 1.03468 0.97663 3.05950 -1.13204</array>
                     </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">0.000035 0.000004 0.006404 0.001428</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.951511e-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">715</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">680</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">680</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1141</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">715</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">129</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4078.6734551603</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">73</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0861361935</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">C28H38BN2O4(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">0.1720071 0.0897594 0.0853341</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 697 693 696 696 697 MxSgAt= 73 MxSgA2= 73.</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">-1523.57059245339</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1523.57059245</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">0.7605</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.507088633135e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.169598963173e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.586743087176e+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=  1571823568 LenY=  1571311628</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">0.7605</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    73.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     74 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">22189 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 1572864000 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 222 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">222 vectors produced by pass 0 Test12= 1.42D-13 1.00D-09 XBig12= 3.31D+02 3.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">219 vectors produced by pass 1 Test12= 1.42D-13 1.00D-09 XBig12= 4.51D+01 9.71D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">219 vectors produced by pass 2 Test12= 1.42D-13 1.00D-09 XBig12= 1.36D+00 3.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">219 vectors produced by pass 3 Test12= 1.42D-13 1.00D-09 XBig12= 2.28D-02 1.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">219 vectors produced by pass 4 Test12= 1.42D-13 1.00D-09 XBig12= 2.61D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">219 vectors produced by pass 5 Test12= 1.42D-13 1.00D-09 XBig12= 2.48D-06 1.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">215 vectors produced by pass 6 Test12= 1.42D-13 1.00D-09 XBig12= 2.00D-08 1.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 7 Test12= 1.42D-13 1.00D-09 XBig12= 1.48D-10 5.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 8 Test12= 1.42D-13 1.00D-09 XBig12= 1.25D-12 4.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 1.42D-13 1.00D-09 XBig12= 1.32D-14 1.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 10 Test12= 1.42D-13 1.00D-09 XBig12= 4.04D-16 1.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1647 with 222 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 337.34 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">384.791 8.094 318.657 -22.092 3.518 308.562</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">384.061 1.320 379.511 -21.279 -0.815 364.692</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="73">C C C H H B C C C C C C H H C C C C C C H H N N C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H C H C C O O O O C C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="73">13 13 13 1 1 11 13 13 13 13 13 13 1 1 13 13 13 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00002 -0.00000 -0.00008 0.00000 -0.00000 0.00023 -0.00319 0.00342 0.00642 -0.00170 0.00877 0.00153 0.00003 0.00025 -0.00044 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00029 0.00001 0.00001 -0.00000 -0.00091 0.00004 0.00049 0.00028 -0.00165 0.00008 0.00063 0.00037 -0.00076 0.00000 0.00022 0.00034 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00012 0.15825 -0.01178 -0.05210 -0.05338 0.04344 -0.00098 0.04847 -0.00551 -0.00184 -0.00137 0.00002 0.00083 0.00100 0.00062 0.00002 0.00070</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.02429 -0.00235 -0.09091 0.00198 -0.00009 0.33424 -3.58750 3.84131 7.21454 -1.91042 9.86352 1.72561 0.15576 1.12690 -0.49621 -0.00505 0.01078 -0.00873 -0.00485 -0.00989 -0.00618 -0.00360 0.00033 0.00495 0.00449 0.00018 0.00368 0.00172 0.32418 0.05755 0.04274 -0.00097 -1.01946 0.18849 2.17349 1.23204 -1.85912 0.35328 2.83366 1.65016 -0.85635 0.00792 1.00419 1.53280 0.00218 -0.00441 -0.00130 -0.00119 0.01462 -0.01214 0.00092 -0.00326 0.04128 -0.03325 -0.06541 -0.05780 -0.55551 177.90068 -52.63764 -58.56945 -60.00719 -26.33289 0.59254 -29.37993 3.34107 -2.06549 -1.54387 0.10410 3.70164 4.47498 2.78008 0.08415 3.14949</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00867 -0.00084 -0.03244 0.00071 -0.00003 0.11926 -1.28011 1.37067 2.57433 -0.68169 3.51955 0.61574 0.05558 0.40211 -0.17706 -0.00180 0.00385 -0.00312 -0.00173 -0.00353 -0.00220 -0.00129 0.00012 0.00177 0.00160 0.00006 0.00131 0.00061 0.11568 0.02054 0.01525 -0.00035 -0.36377 0.06726 0.77556 0.43962 -0.66338 0.12606 1.01112 0.58882 -0.30557 0.00283 0.35832 0.54694 0.00078 -0.00157 -0.00047 -0.00042 0.00522 -0.00433 0.00033 -0.00116 0.01473 -0.01186 -0.02334 -0.02062 -0.19822 63.47939 -18.78242 -20.89904 -21.41206 -9.39623 0.21143 -10.48349 1.19218 -0.73702 -0.55089 0.03715 1.32084 1.59678 0.99200 0.03003 1.12382</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00810 -0.00078 -0.03033 0.00066 -0.00003 0.11149 -1.19666 1.28132 2.40651 -0.63725 3.29012 0.57560 0.05196 0.37589 -0.16552 -0.00169 0.00360 -0.00291 -0.00162 -0.00330 -0.00206 -0.00120 0.00011 0.00165 0.00150 0.00006 0.00123 0.00057 0.10814 0.01920 0.01426 -0.00032 -0.34006 0.06287 0.72500 0.41096 -0.62013 0.11784 0.94521 0.55044 -0.28565 0.00264 0.33496 0.51129 0.00073 -0.00147 -0.00044 -0.00040 0.00488 -0.00405 0.00031 -0.00109 0.01377 -0.01109 -0.02182 -0.01928 -0.18530 59.34128 -17.55803 -19.53667 -20.01624 -8.78371 0.19765 -9.80009 1.11446 -0.68897 -0.51498 0.03472 1.23474 1.49269 0.92734 0.02807 1.05056</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="73">0.000156 0.000214 0.000844 0.000135 -0.000019 0.001740 0.001336 0.001277 0.011534 -0.001835 0.000448 -0.002512 -0.000874 -0.003791 0.000864 0.000894 0.000862 0.000558 0.000495 0.000467 0.000438 0.000370 0.000439 0.000536 0.000377 0.000239 0.000416 0.000417 0.000668 -0.000109 0.000153 0.001890 -0.000070 -0.000442 -0.000215 0.000306 0.003589 0.002031 0.002051 0.004126 -0.001466 -0.000932 -0.001106 -0.001331 0.000290 0.000270 0.000233 0.000250 0.000821 0.000677 0.001121 0.000547 0.000699 0.000999 0.000655 0.000376 0.002463 0.252985 -0.001406 -0.021064 -0.014805 0.139700 0.027517 0.230608 0.012583 0.000094 0.000685 0.000120 0.000304 -0.001625 0.002256 0.000602 -0.000885</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">0.000295 0.000095 -0.000201 0.000071 0.000420 -0.000675 0.001483 -0.004493 -0.016028 -0.000388 -0.013580 -0.008119 -0.000843 0.004060 -0.000444 -0.000443 -0.000552 -0.000273 -0.000249 -0.000264 -0.000225 -0.000229 -0.000072 0.000286 -0.000149 -0.000076 -0.000177 -0.000213 0.000888 0.001050 0.002195 0.000542 -0.000026 0.000008 0.000510 -0.000139 -0.002570 -0.000259 -0.000984 -0.002397 -0.001746 -0.001142 -0.000605 -0.002094 -0.000146 -0.000126 -0.000123 -0.000125 -0.000403 -0.000268 -0.000603 -0.000290 -0.000431 -0.000944 -0.000506 -0.000361 -0.000970 -0.413605 0.027109 0.038646 0.016400 -0.230247 -0.045039 -0.212208 -0.026005 -0.001597 -0.001246 -0.001064 0.000568 -0.000271 -0.001608 -0.000597 -0.001238</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">-0.000451 -0.000310 -0.000643 -0.000206 -0.000400 -0.001066 -0.002819 0.003216 0.004494 0.002223 0.013132 0.010631 0.001717 -0.000270 -0.000420 -0.000452 -0.000310 -0.000285 -0.000246 -0.000203 -0.000213 -0.000141 -0.000367 -0.000822 -0.000228 -0.000163 -0.000239 -0.000204 -0.001556 -0.000941 -0.002348 -0.002432 0.000096 0.000435 -0.000295 -0.000167 -0.001019 -0.001772 -0.001066 -0.001728 0.003211 0.002074 0.001711 0.003425 -0.000144 -0.000145 -0.000110 -0.000125 -0.000418 -0.000408 -0.000518 -0.000257 -0.000268 -0.000055 -0.000149 -0.000015 -0.001492 0.160621 -0.025704 -0.017582 -0.001596 0.090547 0.017522 -0.018400 0.013421 0.001504 0.000561 0.000944 -0.000872 0.001895 -0.000648 -0.000005 0.002124</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="73">-0.000690 -0.000476 -0.000906 -0.000324 -0.000560 -0.001027 -0.005306 0.007513 0.011902 -0.001606 0.009291 0.005495 -0.000159 0.002343 -0.000496 -0.000149 0.000002 -0.000046 0.000040 0.000074 -0.000009 0.000092 -0.000529 -0.001242 -0.000311 -0.000245 -0.000240 -0.000284 -0.002483 -0.001510 -0.003205 -0.003216 -0.000770 -0.000399 -0.000998 -0.000721 0.002210 0.004081 0.001461 0.000764 0.000197 0.000062 -0.000223 -0.000612 0.000064 0.000109 0.000052 0.000034 -0.000306 -0.000436 -0.000363 -0.000166 -0.000309 0.000155 -0.000173 0.000055 -0.001316 0.166313 -0.042920 -0.003144 -0.009939 0.072327 0.024760 0.185757 0.007592 0.001687 -0.001271 0.000993 0.002343 0.000609 -0.000741 -0.001310 -0.000936</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">0.000055 0.000111 0.000258 0.000077 0.000006 0.000572 -0.003882 0.014865 0.027118 -0.000040 0.023338 0.011534 0.000341 0.003086 0.000275 0.000000 0.000417 0.000016 0.000248 0.000085 -0.000060 0.000244 0.000182 0.000110 0.000184 0.000147 0.000123 0.000298 -0.000510 -0.000517 0.000434 -0.001046 0.001157 0.000683 0.000863 0.000735 0.001577 0.001186 0.000488 -0.000508 -0.000512 -0.000579 -0.000362 -0.002169 0.000057 0.000043 0.000080 0.000022 -0.000236 -0.000202 -0.000511 -0.000229 0.000821 0.001306 0.000763 0.000540 -0.000220 0.663587 0.007789 -0.032181 -0.046934 0.364458 0.063241 0.368465 0.029390 -0.001454 -0.001343 -0.002136 -0.002012 -0.001405 -0.002841 -0.001883 -0.002370</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">-0.000062 -0.000085 -0.000164 -0.000067 -0.000003 -0.000189 -0.005177 0.008012 0.011402 -0.002181 0.012583 0.006701 -0.000895 0.004920 -0.000079 0.000029 -0.000022 -0.000022 -0.000019 0.000019 -0.000003 0.000032 -0.000116 -0.000080 -0.000086 -0.000080 -0.000047 -0.000118 0.000407 0.000674 -0.000622 0.000387 -0.000695 -0.000932 -0.000833 -0.000484 -0.000057 0.000087 0.000048 -0.000333 0.001321 0.000194 0.001464 0.001778 0.000006 0.000009 0.000010 0.000001 0.000037 0.000069 0.000084 0.000037 -0.000118 0.000056 -0.000180 0.000034 0.000076 0.159273 0.032676 -0.013171 -0.021225 0.070840 0.012296 0.128328 0.014030 -0.001514 0.001967 -0.001192 -0.001550 -0.002584 0.000196 0.001013 0.001229</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">0.7335 0.6718 0.1034 -0.1169 -0.0251 0.9928 -0.6696 0.7403 -0.0601</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.061 0.124</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.022 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.041</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">-0.487 -0.3813 0.7858 0.4593 0.6535 0.6017 0.7429 -0.6539 0.1431</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.043 0.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.015 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.014 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.4398 0.8476 0.2969 -0.2715 -0.1896 0.9436 0.8561 -0.4956 0.1468</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.092 0.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.033 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.031 0.063</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">-0.539 -0.4244 0.7276 0.4161 0.6168 0.6681 0.7323 -0.6629 0.1558</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.118 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.042 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6533 0.4424 -0.6143 0.5054 0.3492 0.789 -0.5636 0.826 -0.0045</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.216 -0.212 0.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.076 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.071 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.22 -0.0839 0.9719 0.3139 0.9372 0.152 0.9236 -0.3385 0.1798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.18 0.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.064 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.06 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">0.495 0.5436 0.6778 -0.6065 -0.3424 0.7175 -0.6221 0.7664 -0.1602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 0.0029 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.316 0.394 0.922</vector3>
                     <vector3 dictRef="g:coupling.g">-0.47 0.14 0.329</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.439 0.131 0.308</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7301 -0.0012 -0.6834 -0.2631 0.9224 -0.2827 0.6307 0.3862 0.6731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 -0.0091 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.698 -1.22 2.917</vector3>
                     <vector3 dictRef="g:coupling.g">-0.606 -0.435 1.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 -0.407 0.973</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0396 0.8965 -0.4412 0.6942 -0.3423 -0.6332 0.7187 0.2812 0.6359</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0211 -0.0191 0.0402</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.833 -2.559 5.392</vector3>
                     <vector3 dictRef="g:coupling.g">-1.011 -0.913 1.924</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.945 -0.854 1.799</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">0.7403 0.6217 0.2557 0.6555 -0.5834 -0.4796 0.149 -0.5226 0.8394</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -4.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.429 -0.051 0.48</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.018 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.017 0.16</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">-0.0145 0.933 -0.3596 0.8159 -0.1968 -0.5436 0.578 0.3013 0.7584</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0186 -0.0173 0.0359</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.492 -2.327 4.82</vector3>
                     <vector3 dictRef="g:coupling.g">-0.889 -0.83 1.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.831 -0.776 1.608</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5581 0.8288 0.0399 0.6678 0.4772 -0.5712 0.4925 0.2922 0.8198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0085 0.0199</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.543 -1.134 2.677</vector3>
                     <vector3 dictRef="g:coupling.g">-0.55 -0.405 0.955</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.515 -0.378 0.893</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">0.22 0.938 0.268 0.9672 -0.174 -0.1849 0.1268 -0.2999 0.9455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.606 -0.486 1.092</vector3>
                     <vector3 dictRef="g:coupling.g">-0.216 -0.173 0.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.202 -0.162 0.364</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8299 0.0798 -0.5522 0.4765 -0.6162 0.6271 0.2902 0.7836 0.5494</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0028 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.998 -1.472 4.47</vector3>
                     <vector3 dictRef="g:coupling.g">-1.07 -0.525 1.595</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.0 -0.491 1.491</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">0.3321 0.9388 -0.0909 -0.147 0.1467 0.9782 0.9317 -0.3115 0.1867</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.082 -0.064 0.146</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.023 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.021 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.081 0.7485 -0.6582 0.0737 0.654 0.7529 0.994 -0.1095 -0.0022</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.057 0.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.02 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.019 0.041</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0549 0.9818 0.1818 -0.2996 -0.1899 0.935 0.9525 -0.0032 0.3045</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.075 -0.059 0.134</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.021 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.02 0.045</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">0.0186 0.6197 0.7846 0.056 0.7829 -0.6197 0.9983 -0.0555 0.0202</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.041 -0.035 0.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.012 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.012 0.025</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">-0.2853 0.3395 0.8963 0.0627 0.9398 -0.336 0.9564 0.0396 0.2894</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.032 0.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.011 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.011 0.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0805 0.9839 -0.1598 -0.1394 0.1477 0.9792 0.987 0.1011 0.1253</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.037 -0.028 0.065</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.01 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.012 -0.009 0.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0504 0.9035 0.4256 0.0774 -0.4284 0.9003 0.9957 -0.0124 -0.0915</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.116 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.041 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3134 0.8186 0.4813 -0.2357 -0.558 0.7957 0.9199 0.1359 0.3678</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.126 0.257</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.045 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.042 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0715 0.4253 0.9022 0.5489 0.7385 -0.3916 0.8328 -0.5232 0.1806</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.016 -0.016 0.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.006 0.011</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.005 -0.005 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">-0.5622 -0.5736 0.5958 0.3678 0.4718 0.8013 0.7407 -0.6696 0.0543</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.033 -0.032 0.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.011 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.011 0.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.4117 0.9105 0.0391 -0.2394 0.0666 0.9686 0.8793 -0.4082 0.2454</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.039 -0.038 0.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.013 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.013 0.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2823 0.0558 0.9577 0.456 0.8861 0.0828 0.844 -0.4601 0.2756</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.112 -0.112 0.224</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.04 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.037 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.138 0.7334 0.6657 -0.3438 -0.5948 0.7266 0.9288 -0.3292 0.1701</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.141 -0.138 0.279</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.049 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.046 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0715 0.6276 0.7752 0.4826 0.702 -0.5238 0.8729 -0.3367 0.3531</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.174 -0.171 0.345</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.061 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.057 0.115</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.6456 0.5178 0.5613 -0.3335 -0.47 0.8172 -0.687 0.7148 0.1308</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.237 -0.212 0.449</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.076 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.071 0.15</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">0.6357 0.2036 0.7446 -0.5409 -0.5706 0.6179 -0.5507 0.7956 0.2526</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.639 -0.593 1.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 -0.211 0.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 -0.198 0.411</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">-0.0086 0.1273 0.9918 0.8099 0.5826 -0.0678 -0.5864 0.8027 -0.1081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0022 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.297 -1.168 2.465</vector3>
                     <vector3 dictRef="g:coupling.g">-0.463 -0.417 0.88</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.433 -0.39 0.822</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">0.3847 0.2704 0.8825 0.505 0.7387 -0.4464 0.7727 -0.6174 -0.1477</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.478 -1.008 2.486</vector3>
                     <vector3 dictRef="g:coupling.g">-0.527 -0.36 0.887</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.493 -0.336 0.829</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">0.764 0.1314 -0.6317 0.2335 0.8564 0.4605 0.6015 -0.4993 0.6236</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.156 -0.082 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.029 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.027 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6948 -0.3551 -0.6255 0.6134 0.7466 0.2575 0.3756 -0.5626 0.7365</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.455 -0.342 0.797</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.122 0.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.114 0.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7503 0.127 -0.6488 0.3888 0.709 0.5884 -0.5347 0.6937 -0.4826</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.603 -0.388 0.992</vector3>
                     <vector3 dictRef="g:coupling.g">-0.215 -0.139 0.354</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.201 -0.13 0.331</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6948 0.3342 -0.6369 0.1533 0.7963 0.5851 0.7027 -0.5042 0.502</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.382 -0.338 0.719</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.121 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.113 0.24</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3415 0.9071 0.2461 -0.1607 -0.3144 0.9356 0.9261 0.2799 0.2531</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0013 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.459 -0.17 0.629</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.061 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.057 0.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5968 0.7204 0.3534 0.1066 -0.3654 0.9247 0.7953 0.5895 0.1413</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0017 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.919 -0.891 2.81</vector3>
                     <vector3 dictRef="g:coupling.g">-0.685 -0.318 1.003</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.64 -0.297 0.937</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">-0.3876 0.8819 0.2685 -0.011 -0.2957 0.9552 0.9218 0.3673 0.1243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0011 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.86 -0.58 1.44</vector3>
                     <vector3 dictRef="g:coupling.g">-0.307 -0.207 0.514</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.287 -0.193 0.48</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0833 0.9438 0.3198 0.1231 -0.3087 0.9432 0.9889 0.118 -0.0905</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0017 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.375 -0.899 2.275</vector3>
                     <vector3 dictRef="g:coupling.g">-0.491 -0.321 0.812</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.459 -0.3 0.759</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4038 0.8794 -0.2522 0.9105 0.4131 -0.0173 -0.089 0.2366 0.9675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0014 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.297 -0.183 0.481</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.065 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.061 0.16</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.481 0.8661 -0.1361 0.8578 0.497 0.1309 -0.181 0.0538 0.982</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.644 -0.525 1.169</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.187 0.417</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.175 0.39</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">0.2457 0.8842 -0.3972 0.9622 -0.1728 0.2105 -0.1175 0.4339 0.8933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.707 -0.611 1.318</vector3>
                     <vector3 dictRef="g:coupling.g">-0.252 -0.218 0.47</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.236 -0.204 0.44</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0496 0.9532 -0.2982 0.9369 0.1478 0.3167 -0.346 0.2637 0.9004</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0022 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.397 -1.153 2.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.499 -0.411 0.91</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 -0.385 0.851</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">-0.1777 0.9165 0.3584 -0.064 -0.3742 0.9252 0.982 0.1414 0.1251</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.021 -0.02 0.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.007 -0.007 0.015</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.007 0.014</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2653 0.8943 0.3603 0.0029 -0.3729 0.9278 0.9642 0.2472 0.0964</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.083 -0.079 0.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.028 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.026 0.054</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">-0.2251 0.8535 0.47 -0.1181 -0.5027 0.8564 0.9672 0.1373 0.2139</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.068 0.138</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.024 0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.023 0.046</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">-0.1051 0.9062 0.4096 -0.0151 -0.4133 0.9105 0.9943 0.0895 0.0571</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.069 -0.067 0.135</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.024 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.022 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2827 0.791 0.5427 0.0157 -0.5695 0.8219 0.9591 -0.2238 -0.1734</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.06 0.125</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.021 0.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.02 0.042</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">0.3448 0.5346 0.7716 0.1895 0.7654 -0.615 0.9193 -0.3583 -0.1626</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.241 -0.23 0.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.082 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 -0.077 0.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3109 0.7755 0.5494 0.1049 -0.6026 0.7911 0.9446 -0.1884 -0.2687</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.368 -0.346 0.714</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.124 0.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.116 0.238</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2951 0.7698 0.5659 0.091 -0.6123 0.7854 0.9511 -0.1803 -0.2507</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.174 -0.167 0.341</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.06 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.056 0.114</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5151 -0.1906 0.8357 0.0691 0.9625 0.2622 0.8544 -0.1928 0.4826</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.1 -0.065 0.165</vector3>
                     <vector3 dictRef="g:coupling.g">-0.036 -0.023 0.059</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.022 0.055</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">-0.3917 0.77 0.5037 -0.4012 -0.6356 0.6596 0.828 0.0562 0.5579</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.526 -0.482 1.008</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.172 0.36</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.175 -0.161 0.336</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.384 0.5082 0.7709 0.3731 0.8491 -0.3739 0.8446 -0.144 0.5157</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.346 -0.268 0.614</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.096 0.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.089 0.205</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">-0.5754 0.1204 0.8089 0.022 0.991 -0.1319 0.8176 0.0581 0.5729</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.21 -0.194 0.405</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.069 0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.065 0.135</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">0.0455 -0.0298 0.9985 0.3219 0.9467 0.0136 0.9457 -0.3208 -0.0527</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.803 -0.756 1.558</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.27 0.556</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.268 -0.252 0.52</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">-0.5613 -0.4257 0.7097 -0.4077 0.8885 0.2105 0.7202 0.1711 0.6723</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4598 -0.4522 0.912</vector3>
                     <vector3 dictRef="g:coupling.mhz">-61.703 -60.678 122.38</vector3>
                     <vector3 dictRef="g:coupling.g">-22.017 -21.651 43.668</vector3>
                     <vector3 dictRef="g:coupling.ten">-20.582 -20.24 40.822</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5056 -0.5261 0.6838 0.6962 0.2194 0.6835 -0.5096 0.8216 0.2554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0566 -0.0073 0.0639</vector3>
                     <vector3 dictRef="g:coupling.mhz">-30.201 -3.886 34.087</vector3>
                     <vector3 dictRef="g:coupling.g">-10.777 -1.387 12.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-10.074 -1.296 11.37</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7107 0.1239 0.6925 0.6984 -0.242 -0.6735 0.0841 0.9623 -0.2585</matrix>
                     <vector3 dictRef="g:coupling.au">-0.053 0.0111 0.0419</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.108 1.484 5.624</vector3>
                     <vector3 dictRef="g:coupling.g">-2.536 0.529 2.007</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.371 0.495 1.876</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7104 0.2678 0.6509 -0.4551 0.8802 0.1345 -0.5369 -0.3918 0.7472</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0616 0.0183 0.0433</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.26 2.455 5.805</vector3>
                     <vector3 dictRef="g:coupling.g">-2.947 0.876 2.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.755 0.819 1.936</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6106 -0.3299 0.72 -0.3228 0.9338 0.1542 0.7232 0.1383 0.6767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.251 -0.2436 0.4945</vector3>
                     <vector3 dictRef="g:coupling.mhz">18.161 17.624 -35.785</vector3>
                     <vector3 dictRef="g:coupling.g">6.48 6.289 -12.769</vector3>
                     <vector3 dictRef="g:coupling.ten">6.058 5.879 -11.937</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4515 0.8564 0.2503 -0.5153 -0.4793 0.7105 0.7284 0.1918 0.6577</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0545 -0.0366 0.0911</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.944 2.652 -6.595</vector3>
                     <vector3 dictRef="g:coupling.g">1.407 0.946 -2.353</vector3>
                     <vector3 dictRef="g:coupling.ten">1.315 0.884 -2.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6189 0.4713 0.6284 0.0871 0.8363 -0.5413 0.7807 0.2803 0.5586</matrix>
                     <vector3 dictRef="g:coupling.au">-0.285 -0.2759 0.5609</vector3>
                     <vector3 dictRef="g:coupling.mhz">20.623 19.966 -40.59</vector3>
                     <vector3 dictRef="g:coupling.g">7.359 7.124 -14.483</vector3>
                     <vector3 dictRef="g:coupling.ten">6.879 6.66 -13.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0704 0.9359 -0.3452 0.7339 -0.283 -0.6175 0.6756 0.2099 0.7067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0306 -0.0151 0.0457</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.215 1.091 -3.306</vector3>
                     <vector3 dictRef="g:coupling.g">0.79 0.389 -1.18</vector3>
                     <vector3 dictRef="g:coupling.ten">0.739 0.364 -1.103</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4431 0.8815 0.1633 0.7192 0.2407 0.6518 -0.5352 -0.4063 0.7406</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -7.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.366 -0.088 0.454</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.032 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.03 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1373 0.8632 -0.4859 0.7928 0.1983 0.5764 -0.5939 0.4643 0.6571</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -6.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.343 -0.082 0.425</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.029 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.027 0.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8002 -0.2439 0.5478 -0.0079 0.9092 0.4163 -0.5996 -0.3374 0.7257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.877 -0.864 1.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.313 -0.308 0.621</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.293 -0.288 0.581</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6685 -0.1468 0.7291 -0.3897 0.7658 0.5115 0.6334 0.6261 -0.4547</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0017 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.283 -0.886 2.169</vector3>
                     <vector3 dictRef="g:coupling.g">-0.458 -0.316 0.774</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.428 -0.295 0.723</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7089 0.4669 0.5286 -0.6562 0.7114 0.2516 -0.2586 -0.5252 0.8107</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0017 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.211 -0.932 2.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.432 -0.333 0.765</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.404 -0.311 0.715</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5282 0.2783 0.8022 -0.0404 0.9519 -0.3036 0.8482 -0.128 -0.514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0016 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.307 -0.875 2.182</vector3>
                     <vector3 dictRef="g:coupling.g">-0.466 -0.312 0.779</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.436 -0.292 0.728</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7045 0.2383 0.6686 0.1424 0.8754 -0.462 0.6953 -0.4206 -0.5828</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.869 -0.717 1.586</vector3>
                     <vector3 dictRef="g:coupling.g">-0.31 -0.256 0.566</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.29 -0.239 0.529</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</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">PT73669.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-15T14:35:20.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="129">-19.30200 -19.30034 -19.24700 -19.24257 -14.52956 -14.52442 -10.42986 -10.42684 -10.36837 -10.35619 -10.35416 -10.35234 -10.34956 -10.34934 -10.34410 -10.33016 -10.28576 -10.28471 -10.28407 -10.28310 -10.28279 -10.28165 -10.28069 -10.27909 -10.27791 -10.27645 -10.27374 -10.27366 -10.26963 -10.26936 -10.26823 -10.26276 -10.25509 -10.25134 -6.77700 -1.20678 -1.20123 -1.15998 -1.11114 -1.10726 -1.04167 -0.93241 -0.92737 -0.89340 -0.89163 -0.85757 -0.85295 -0.85221 -0.84847 -0.84505 -0.83085 -0.79236 -0.78718 -0.77317 -0.76992 -0.75197 -0.74453 -0.74264 -0.74015 -0.72701 -0.69392 -0.68263 -0.65350 -0.64750 -0.63975 -0.63429 -0.63287 -0.63184 -0.62571 -0.59773 -0.58903 -0.58523 -0.57835 -0.57454 -0.57090 -0.56210 -0.55068 -0.54987 -0.54892 -0.54562 -0.54353 -0.54196 -0.54029 -0.51779 -0.51251 -0.50638 -0.50317 -0.49995 -0.49768 -0.49312 -0.49044 -0.48749 -0.48666 -0.48473 -0.48166 -0.47937 -0.47698 -0.47654 -0.46862 -0.46608 -0.46326 -0.46024 -0.45901 -0.45660 -0.45391 -0.44593 -0.43806 -0.43177 -0.42968 -0.42432 -0.42240 -0.40428 -0.40103 -0.39330 -0.39302 -0.38989 -0.38904 -0.38157 -0.37587 -0.37129 -0.36279 -0.36142 -0.35114 -0.33860 -0.31614 -0.29168 -0.28687 -0.28141 -0.27129</array>
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="128">-19.30146 -19.30008 -19.24400 -19.23919 -14.52956 -14.52442 -10.43102 -10.42809 -10.36837 -10.35619 -10.35416 -10.35238 -10.34956 -10.34936 -10.33425 -10.33015 -10.28578 -10.28455 -10.28384 -10.28311 -10.28279 -10.28165 -10.28031 -10.27909 -10.27791 -10.27645 -10.27379 -10.27333 -10.26962 -10.26936 -10.26823 -10.26279 -10.25523 -10.25134 -6.77699 -1.20456 -1.19958 -1.15998 -1.10610 -1.10191 -1.04167 -0.93179 -0.92727 -0.89316 -0.87217 -0.85741 -0.85267 -0.85177 -0.84836 -0.84488 -0.83012 -0.79226 -0.77663 -0.77301 -0.76992 -0.75170 -0.74441 -0.74250 -0.74016 -0.72701 -0.69390 -0.67893 -0.65279 -0.64643 -0.63945 -0.63386 -0.63285 -0.63166 -0.62255 -0.59758 -0.58306 -0.57981 -0.57716 -0.57229 -0.57029 -0.56040 -0.55044 -0.54980 -0.54871 -0.54519 -0.54318 -0.54047 -0.53726 -0.51768 -0.50958 -0.50506 -0.49949 -0.49626 -0.49308 -0.49003 -0.48878 -0.48728 -0.48587 -0.48367 -0.47987 -0.47796 -0.47686 -0.47104 -0.46835 -0.46596 -0.46292 -0.46013 -0.45850 -0.45616 -0.45375 -0.44410 -0.43687 -0.43159 -0.42967 -0.42406 -0.42233 -0.40314 -0.39948 -0.39284 -0.38911 -0.38379 -0.38060 -0.37857 -0.37536 -0.36606 -0.36152 -0.35739 -0.34946 -0.31619 -0.29490 -0.28989 -0.28126 -0.27090</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.21138478e-01 -2.74727331e+00 4.07310188e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.84790517e+02 8.09385991e+00 3.18656528e+02 -2.20923072e+01 3.51841184e+00 3.08561681e+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">-8.8092 -0.0006 -0.0005 0.0006 1.0589 4.4949 12.5412 29.0976 31.7480</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="213">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property dictRef="cc:multipole">
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                        y3="1.534934"
                        z3="3.309699">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="0.633296"
                        y3="-0.195465"
                        z3="-1.285237">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a58"
                        x3="-3.59434"
                        y3="1.157093"
                        z3="-1.189583">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.12554"
                        y3="2.059138"
                        z3="-0.888314">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a60"
                        x3="-3.958424"
                        y3="-0.09619"
                        z3="-0.52676">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="-2.672611"
                        y3="1.340824"
                        z3="-2.312242">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a62"
                        x3="-3.524286"
                        y3="-1.198976"
                        z3="-0.76092">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a63"
                        x3="-4.899899"
                        y3="0.1327"
                        z3="0.402786">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a64"
                        x3="-2.583872"
                        y3="2.399538"
                        z3="-2.89335">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a65"
                        x3="-1.955478"
                        y3="0.264142"
                        z3="-2.640949">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a66"
                        x3="-5.283224"
                        y3="-0.980916"
                        z3="1.186523">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a67"
                        x3="-1.059542"
                        y3="0.418983"
                        z3="-3.727442">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a68"
                        x3="-6.030549"
                        y3="-0.612252"
                        z3="1.89805">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a69"
                        x3="-5.714246"
                        y3="-1.774876"
                        z3="0.559097">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a70"
                        x3="-4.414345"
                        y3="-1.38683"
                        z3="1.725393">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a71"
                        x3="-0.365415"
                        y3="1.251881"
                        z3="-3.547907">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="-0.503076"
                        y3="-0.522393"
                        z3="-3.798593">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="-1.608528"
                        y3="0.611821"
                        z3="-4.661045">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
               </bondArray>
               <formula concise="C28H38BN2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">439.12159999999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H31BN2.C5H7O4/c1-15-11-17(3)21(18(4)12-15)24(23-25(7)9-10-26(23)8)22-19(5)13-16(2)14-20(22)6;1-8-4(6)3-5(7)9-2/h9-14,24H,1-8H3;3H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:41,45,33,37,49,53,25,29,2,1,10,11,18,19,12,20,8,9,16,17,7,15,3,6,23,24;66,67,58,60,61,62,64,63,65/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(25,26);(1,2)(4,5)(6,7)(8,9)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.4;3.3,4.3,5.3,6.1,7.1/rA:73nC3C3C3HHB4C3C3C3C3C3C3HHC3C3C3C3C3C3HHNNCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHHC3HC3C3O1OO1OCCHHHHHH/rB:s1;;s2;s1;s3;s6;s7;s7;s8;s9;s10s11;s10;s11;s6;s15;s15;s16;s17;s18s19;s18;s19;s2s3;s1s3;s23;s25;s25;s25;s24;s29;s29;s29;s8;s33;s33;s33;s9;s37;s37;s37;s12;s41;s41;s41;s20;s45;s45;s45;s16;s49;s49;s49;s17;s53;s53;s53;s6;;s58;s58;s58;s60;s60;s61;s61;s63;s65;s66;s66;s66;s67;s67;s67;/rC:.9076,-4.1213,-.5386;2.0876,-4.0127,.1194;1.2354,-1.9449,-.091;2.8098,-4.768,.4141;.3857,-4.9902,-.9276;.9991,-.3338,-.1188;-.2737,.1994,.7579;-.9271,-.4911,1.802;-.7705,1.4917,.4395;-2.0285,.0761,2.4634;-1.8718,2.0274,1.1168;-2.5252,1.333,2.1387;-2.4969,-.4811,3.2821;-2.2124,3.0349,.8556;2.4181,.4713,.0248;3.3008,.4914,-1.0846;2.8483,1.1403,1.1957;4.5331,1.1512,-1.0149;4.0851,1.796,1.2311;4.9465,1.8206,.1358;5.1921,1.1416,-1.8895;4.3898,2.2996,2.1546;2.2738,-2.6721,.3865;.4065,-2.8453,-.6641;3.4217,-2.1629,1.1222;3.9566,-3.0178,1.5534;4.0908,-1.594,.4651;3.0892,-1.5015,1.9296;-.8954,-2.5401,-1.2306;-1.0672,-3.1746,-2.1093;-1.6895,-2.7078,-.4924;-.9384,-1.4849,-1.5156;-.4537,-1.8331,2.3172;-.9116,-2.0604,3.2904;-.711,-2.663,1.641;.637,-1.8571,2.4562;-.0895,2.3668,-.5816;-.7181,3.2219,-.8652;.865,2.7507,-.188;.1673,1.8029,-1.4876;-3.7128,1.9305,2.8446;-4.0015,1.3337,3.7221;-3.5026,2.9556,3.1865;-4.5812,1.9762,2.1683;6.2569,2.5629,.1847;6.1275,3.6117,-.1298;6.6752,2.5766,1.202;7.0026,2.1105,-.4857;2.964,-.2115,-2.3802;2.7492,-1.2813,-2.2295;2.0652,.2195,-2.8464;3.7936,-.1355,-3.0977;2.0277,1.1622,2.4652;1.1398,1.8045,2.3693;1.6481,.1654,2.7321;2.6254,1.5349,3.3097;.6333,-.1955,-1.2852;-3.5943,1.1571,-1.1896;-4.1255,2.0591,-.8883;-3.9584,-.0962,-.5268;-2.6726,1.3408,-2.3122;-3.5243,-1.199,-.7609;-4.8999,.1327,.4028;-2.5839,2.3995,-2.8933;-1.9555,.2641,-2.6409;-5.2832,-.9809,1.1865;-1.0595,.419,-3.7274;-6.0305,-.6123,1.8981;-5.7142,-1.7749,.5591;-4.4143,-1.3868,1.7254;-.3654,1.2519,-3.5479;-.5031,-.5224,-3.7986;-1.6085,.6118,-4.661;</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=49_2COOME_p.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="73">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">12 12 12 1 1 11 12 12 12 12 12 12 1 1 12 12 12 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">0 0 0 1 1 3 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "49_2COOME_p.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">1830</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">1617</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1617</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2431</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1830</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">129</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4078.6734551603</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">73</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0861361935</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">C28H38BN2O4(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">0.1720071 0.0897594 0.0853341</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1748 1735 1736 1740 1748 MxSgAt= 73 MxSgA2= 73.</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">-1524.43604567777</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1524.81954827362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.383502595845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21580687420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396258600585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21625109381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000444219610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21634069336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089599545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636604091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025347556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636742244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001381524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636792711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000504675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636804424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636810341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636812633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636813121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636813202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636813216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1525.21636813221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1525.21636813</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">0.7602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.516925139226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.170875260426e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.588023777934e+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=  1566126922 LenY=  1562776192</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">0.7602</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="73">C C C H H B C C C C C C H H C C C C C C H H N N C H H H C H H H C H H H C H H H C H H H C H H H C H H H C H H H H C H C C O O O O C C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="73">13 13 13 1 1 11 13 13 13 13 13 13 1 1 13 13 13 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00002 -0.00000 -0.00007 0.00000 -0.00000 0.00016 -0.00167 0.00117 0.00262 -0.00106 0.00548 0.00004 0.00002 0.00025 -0.00036 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00001 0.00001 -0.00000 -0.00069 0.00005 0.00053 0.00031 -0.00122 0.00007 0.00071 0.00040 -0.00058 0.00000 0.00025 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00014 0.05531 -0.01163 -0.03652 -0.03661 0.01300 -0.00451 0.01451 -0.00629 -0.00140 -0.00109 0.00001 0.00092 0.00111 0.00073 0.00001 0.00082</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.01837 -0.00147 -0.07526 0.00231 -0.00066 0.23279 -1.87994 1.31835 2.94442 -1.19082 6.16369 0.04775 0.11156 1.12989 -0.40773 -0.00277 0.01361 -0.01170 -0.01049 -0.00433 -0.00721 -0.00409 -0.00032 0.00082 0.00324 0.00003 0.00441 0.00115 0.25058 0.05014 0.06585 -0.00170 -0.77197 0.20166 2.38512 1.37736 -1.37579 0.32916 3.18422 1.80340 -0.65119 0.00587 1.12548 1.66678 0.00156 -0.00528 -0.00151 -0.00140 0.01729 -0.01388 0.00099 -0.00380 0.00278 -0.04097 -0.08300 -0.07108 -0.61705 62.18340 -51.97388 -41.05347 -41.15999 -7.88269 2.73172 -8.79300 3.81403 -1.57505 -1.22735 0.06551 4.11460 4.98159 3.25214 0.05034 3.65652</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00655 -0.00053 -0.02685 0.00082 -0.00023 0.08307 -0.67081 0.47042 1.05064 -0.42491 2.19936 0.01704 0.03981 0.40317 -0.14549 -0.00099 0.00486 -0.00418 -0.00374 -0.00154 -0.00257 -0.00146 -0.00011 0.00029 0.00116 0.00001 0.00157 0.00041 0.08941 0.01789 0.02350 -0.00061 -0.27546 0.07196 0.85107 0.49148 -0.49092 0.11745 1.13621 0.64350 -0.23236 0.00209 0.40160 0.59475 0.00056 -0.00188 -0.00054 -0.00050 0.00617 -0.00495 0.00035 -0.00135 0.00099 -0.01462 -0.02962 -0.02536 -0.22018 22.18858 -18.54557 -14.64890 -14.68691 -2.81274 0.97475 -3.13756 1.36094 -0.56202 -0.43795 0.02338 1.46819 1.77756 1.16044 0.01796 1.30474</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00613 -0.00049 -0.02510 0.00077 -0.00022 0.07765 -0.62708 0.43975 0.98215 -0.39721 2.05599 0.01593 0.03721 0.37689 -0.13600 -0.00092 0.00454 -0.00390 -0.00350 -0.00144 -0.00241 -0.00137 -0.00011 0.00027 0.00108 0.00001 0.00147 0.00038 0.08358 0.01673 0.02197 -0.00057 -0.25750 0.06727 0.79559 0.45944 -0.45891 0.10980 1.06214 0.60155 -0.21721 0.00196 0.37542 0.55598 0.00052 -0.00176 -0.00051 -0.00047 0.00577 -0.00463 0.00033 -0.00127 0.00093 -0.01367 -0.02769 -0.02371 -0.20583 20.74215 -17.33662 -13.69396 -13.72949 -2.62938 0.91120 -2.93303 1.27223 -0.52538 -0.40940 0.02185 1.37248 1.66168 1.08480 0.01679 1.21968</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="73">0.000153 0.000214 0.000844 0.000135 -0.000022 0.001745 0.001318 0.001420 0.011742 -0.001866 0.000787 -0.002385 -0.000847 -0.003904 0.000841 0.000902 0.000872 0.000560 0.000495 0.000470 0.000439 0.000372 0.000442 0.000520 0.000380 0.000241 0.000418 0.000421 0.000641 -0.000119 0.000119 0.001832 -0.000070 -0.000442 -0.000216 0.000315 0.003509 0.001945 0.002079 0.004109 -0.001453 -0.000932 -0.001111 -0.001313 0.000291 0.000271 0.000234 0.000250 0.000836 0.000681 0.001138 0.000551 0.000715 0.001028 0.000669 0.000381 0.002483 0.262454 -0.001143 -0.020287 -0.013094 0.143962 0.031090 0.239510 0.016845 0.000109 0.000746 0.000150 0.000290 -0.001660 0.002258 0.000634 -0.000937</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">0.000296 0.000097 -0.000204 0.000072 0.000421 -0.000680 0.001654 -0.004751 -0.016733 -0.000407 -0.014944 -0.008325 -0.000892 0.004389 -0.000436 -0.000448 -0.000562 -0.000273 -0.000245 -0.000269 -0.000226 -0.000230 -0.000070 0.000295 -0.000151 -0.000077 -0.000179 -0.000215 0.000902 0.001061 0.002192 0.000588 -0.000010 0.000017 0.000527 -0.000152 -0.002598 -0.000171 -0.000975 -0.002407 -0.001733 -0.001139 -0.000582 -0.002062 -0.000147 -0.000126 -0.000123 -0.000125 -0.000412 -0.000271 -0.000615 -0.000293 -0.000422 -0.000953 -0.000516 -0.000362 -0.000990 -0.431867 0.026626 0.036751 0.015006 -0.240537 -0.050929 -0.216264 -0.031744 -0.001684 -0.001365 -0.001128 0.000653 -0.000242 -0.001602 -0.000634 -0.001275</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">-0.000448 -0.000311 -0.000640 -0.000207 -0.000399 -0.001065 -0.002972 0.003332 0.004991 0.002273 0.014158 0.010710 0.001740 -0.000484 -0.000405 -0.000454 -0.000311 -0.000286 -0.000250 -0.000201 -0.000213 -0.000142 -0.000372 -0.000815 -0.000229 -0.000164 -0.000239 -0.000205 -0.001543 -0.000942 -0.002311 -0.002420 0.000080 0.000425 -0.000311 -0.000163 -0.000911 -0.001773 -0.001104 -0.001702 0.003187 0.002071 0.001693 0.003376 -0.000144 -0.000145 -0.000111 -0.000125 -0.000424 -0.000410 -0.000523 -0.000258 -0.000293 -0.000075 -0.000153 -0.000019 -0.001492 0.169413 -0.025484 -0.016464 -0.001912 0.096576 0.019839 -0.023246 0.014899 0.001575 0.000619 0.000978 -0.000943 0.001901 -0.000656 -0.000001 0.002212</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="73">-0.000691 -0.000479 -0.000911 -0.000325 -0.000560 -0.001030 -0.005595 0.008176 0.012612 -0.001514 0.009995 0.005858 -0.000120 0.002273 -0.000518 -0.000147 0.000007 -0.000048 0.000039 0.000080 -0.000008 0.000094 -0.000532 -0.001243 -0.000313 -0.000246 -0.000241 -0.000286 -0.002486 -0.001502 -0.003158 -0.003242 -0.000801 -0.000411 -0.001006 -0.000739 0.002295 0.004067 0.001502 0.000797 0.000222 0.000067 -0.000229 -0.000617 0.000066 0.000110 0.000053 0.000035 -0.000315 -0.000439 -0.000367 -0.000166 -0.000359 0.000157 -0.000176 0.000058 -0.001326 0.175656 -0.042506 -0.002630 -0.009123 0.072877 0.026746 0.190370 0.011260 0.001715 -0.001154 0.001014 0.002376 0.000574 -0.000646 -0.001330 -0.000921</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">0.000053 0.000112 0.000254 0.000077 0.000005 0.000575 -0.004369 0.015722 0.028382 0.000071 0.025485 0.012004 0.000323 0.002957 0.000274 0.000001 0.000416 0.000017 0.000250 0.000083 -0.000061 0.000244 0.000183 0.000108 0.000183 0.000147 0.000123 0.000298 -0.000500 -0.000507 0.000425 -0.001015 0.001170 0.000690 0.000839 0.000724 0.001611 0.001144 0.000488 -0.000530 -0.000513 -0.000585 -0.000380 -0.002159 0.000056 0.000042 0.000080 0.000021 -0.000229 -0.000202 -0.000509 -0.000231 0.000837 0.001317 0.000770 0.000544 -0.000210 0.691954 0.009040 -0.031288 -0.045762 0.378654 0.072523 0.376465 0.038313 -0.001296 -0.001199 -0.002145 -0.002026 -0.001406 -0.002868 -0.001899 -0.002378</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">-0.000061 -0.000083 -0.000164 -0.000067 -0.000002 -0.000189 -0.005471 0.008658 0.012158 -0.002081 0.013457 0.007110 -0.000900 0.004868 -0.000079 0.000034 -0.000022 -0.000024 -0.000021 0.000021 -0.000003 0.000032 -0.000114 -0.000077 -0.000086 -0.000080 -0.000046 -0.000118 0.000414 0.000666 -0.000610 0.000362 -0.000691 -0.000956 -0.000830 -0.000497 -0.000001 0.000097 0.000044 -0.000299 0.001379 0.000212 0.001472 0.001788 0.000006 0.000009 0.000010 0.000001 0.000033 0.000069 0.000083 0.000038 -0.000126 0.000059 -0.000182 0.000036 0.000073 0.166837 0.033115 -0.013638 -0.020089 0.072549 0.013974 0.130449 0.016883 -0.001447 0.001997 -0.001193 -0.001533 -0.002624 0.000131 0.001064 0.001158</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">0.7349 0.6706 0.101 -0.1144 -0.0242 0.9931 -0.6685 0.7414 -0.059</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.061 0.124</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.022 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.02 0.041</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">-0.5103 -0.4145 0.7535 0.4344 0.6319 0.6419 0.7422 -0.6549 0.1424</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.046 -0.043 0.088</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.015 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.014 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.4452 0.8501 0.2813 -0.2631 -0.1761 0.9485 0.8559 -0.4963 0.1453</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.091 0.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.033 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.03 0.063</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">-0.5796 -0.4876 0.653 0.358 0.5675 0.7415 0.7321 -0.6635 0.1544</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.118 0.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.042 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7094 0.4797 -0.5164 0.4253 0.2931 0.8563 -0.5621 0.8271 -0.0039</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.216 -0.212 0.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.076 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.071 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2253 -0.0981 0.9693 0.31 0.936 0.1668 0.9237 -0.3381 0.1805</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.181 0.383</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.064 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.06 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">0.503 0.5355 0.6783 -0.6006 -0.3477 0.7199 -0.6215 0.7696 -0.1467</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 0.0033 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.413 0.445 0.968</vector3>
                     <vector3 dictRef="g:coupling.g">-0.504 0.159 0.345</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.471 0.148 0.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7295 -0.005 -0.6839 -0.2647 0.92 -0.2891 0.6306 0.392 0.6698</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 -0.0098 0.0232</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.795 -1.318 3.113</vector3>
                     <vector3 dictRef="g:coupling.g">-0.64 -0.47 1.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.599 -0.44 1.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.019 0.9051 -0.4249 0.6994 -0.3157 -0.6413 0.7145 0.285 0.639</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0222 -0.02 0.0422</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.976 -2.681 5.656</vector3>
                     <vector3 dictRef="g:coupling.g">-1.062 -0.957 2.018</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.993 -0.894 1.887</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">0.7582 0.6108 0.2282 0.6337 -0.6079 -0.4783 0.1535 -0.5073 0.848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -5.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.063 0.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.022 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.021 0.158</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">-0.0074 0.933 -0.3598 0.8131 -0.2038 -0.5453 0.5821 0.2966 0.7571</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0202 -0.0188 0.039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.712 -2.524 5.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.968 -0.901 1.869</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.905 -0.842 1.747</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5488 0.8355 0.0286 0.6707 0.4605 -0.5814 0.499 0.2999 0.8131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0088 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.601 -1.177 2.778</vector3>
                     <vector3 dictRef="g:coupling.g">-0.571 -0.42 0.991</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.534 -0.393 0.926</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">0.0656 0.9554 0.288 0.9909 -0.0284 -0.1316 0.1175 -0.294 0.9485</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.625 -0.473 1.098</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.169 0.392</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.158 0.366</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8312 0.0787 -0.5503 0.4828 -0.5931 0.6443 0.2757 0.8013 0.531</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0028 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.013 -1.467 4.48</vector3>
                     <vector3 dictRef="g:coupling.g">-1.075 -0.524 1.599</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.005 -0.489 1.494</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">0.3493 0.9313 -0.1033 -0.1414 0.1614 0.9767 0.9263 -0.3265 0.1881</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.083 -0.061 0.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.022 0.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.021 0.048</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0795 0.7495 -0.6572 0.0716 0.6533 0.7537 0.9943 -0.107 -0.0017</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 -0.057 0.123</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.02 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.019 0.041</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0557 0.983 0.1747 -0.2967 -0.1834 0.9372 0.9534 3.0E-4 0.3018</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.076 -0.059 0.135</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.021 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.02 0.045</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">0.0197 0.6225 0.7823 0.0585 0.7804 -0.6225 0.9981 -0.0581 0.0211</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.041 -0.035 0.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.015 -0.012 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.014 -0.012 0.025</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">-0.2851 0.3312 0.8995 0.0621 0.9428 -0.3275 0.9565 0.0375 0.2893</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.032 0.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.011 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.011 0.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.085 0.9812 -0.1731 -0.1389 0.1603 0.9772 0.9866 0.1071 0.1227</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.038 -0.028 0.066</vector3>
                     <vector3 dictRef="g:coupling.g">-0.013 -0.01 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.009 0.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0468 0.9161 0.3981 0.0803 -0.4007 0.9127 0.9957 -0.0107 -0.0924</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.116 0.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.041 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.039 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3091 0.8299 0.4645 -0.2404 -0.5407 0.8061 0.9201 0.1374 0.3667</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.126 0.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.045 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.042 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1771 0.0534 0.9827 0.5242 0.8502 0.0483 0.833 -0.5237 0.1786</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.016 -0.016 0.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.006 -0.006 0.011</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.005 -0.005 0.01</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.6029 0.6206 -0.5014 0.3045 0.4018 0.8636 0.7374 -0.6734 0.0533</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0017</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">24</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">0.4095 0.9111 0.0476 -0.2413 0.0578 0.9687 0.8798 -0.4082 0.2435</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.04 -0.037 0.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.014 -0.013 0.028</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.013 -0.013 0.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.374 -0.1404 0.9168 0.3835 0.8766 0.2907 0.8444 -0.4603 0.274</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.113 -0.113 0.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.04 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.038 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1713 0.788 0.5913 -0.3275 -0.5205 0.7885 0.9292 -0.3288 0.1689</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.142 -0.138 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.049 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.046 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0023 0.7243 0.6894 -0.4862 -0.6017 0.6337 0.8738 -0.3367 0.3508</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.175 -0.172 0.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.061 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.057 0.116</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">0.6726 0.5508 0.4941 -0.2827 -0.4258 0.8595 -0.6838 0.7178 0.1307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.237 -0.212 0.449</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.076 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.071 0.15</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">0.6372 0.2052 0.7428 -0.5418 -0.5662 0.6212 -0.5481 0.7983 0.2496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.637 -0.591 1.228</vector3>
                     <vector3 dictRef="g:coupling.g">-0.227 -0.211 0.438</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.212 -0.197 0.409</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">-0.0146 0.1219 0.9924 0.8123 0.5802 -0.0593 -0.583 0.8053 -0.1075</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0022 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.277 -1.156 2.433</vector3>
                     <vector3 dictRef="g:coupling.g">-0.455 -0.413 0.868</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.426 -0.386 0.811</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">0.3971 0.29 0.8708 0.5027 0.7251 -0.4707 0.7679 -0.6246 -0.1421</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.474 -1.011 2.485</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.361 0.887</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.337 0.829</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">0.7661 0.1555 -0.6237 0.219 0.8491 0.4807 0.6043 -0.5048 0.6164</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.159 -0.082 0.241</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.029 0.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.027 0.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6708 -0.3781 -0.638 0.6391 0.7312 0.2386 0.3762 -0.5678 0.7321</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.462 -0.349 0.812</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.125 0.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.116 0.271</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.752 0.1344 -0.6453 0.3883 0.7008 0.5984 -0.5327 0.7006 -0.4748</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.595 -0.394 0.989</vector3>
                     <vector3 dictRef="g:coupling.g">-0.212 -0.141 0.353</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.199 -0.132 0.33</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7095 0.5487 -0.4422 -0.0494 0.6647 0.7454 0.703 -0.507 0.4987</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.378 -0.349 0.727</vector3>
                     <vector3 dictRef="g:coupling.g">-0.135 -0.125 0.259</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.126 -0.116 0.242</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3497 0.9107 0.2198 -0.1771 -0.2946 0.9391 0.92 0.2895 0.2643</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0012 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.467 -0.163 0.63</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.058 0.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.054 0.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6034 0.7166 0.3499 0.1107 -0.3592 0.9267 0.7897 0.5979 0.1374</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0017 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.893 -0.893 2.787</vector3>
                     <vector3 dictRef="g:coupling.g">-0.676 -0.319 0.994</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.632 -0.298 0.929</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">-0.3914 0.8737 0.2888 0.002 -0.313 0.9497 0.9202 0.3723 0.1208</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0011 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.871 -0.596 1.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.311 -0.213 0.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.291 -0.199 0.49</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0927 0.9574 0.2733 0.1234 -0.2614 0.9573 0.988 0.1224 -0.0939</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0017 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.371 -0.901 2.272</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.322 0.811</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.301 0.758</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4113 0.8735 -0.2604 0.9073 0.4197 -0.025 -0.0874 0.2465 0.9652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0013 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.302 -0.179 0.481</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.064 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.06 0.16</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5016 0.853 -0.1443 0.8457 0.5186 0.126 -0.1823 0.0588 0.9815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.648 -0.522 1.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.186 0.417</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.174 0.39</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">0.2435 0.8829 -0.4014 0.9621 -0.1676 0.2149 -0.1225 0.4386 0.8903</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.701 -0.617 1.318</vector3>
                     <vector3 dictRef="g:coupling.g">-0.25 -0.22 0.47</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.206 0.44</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0556 0.9508 -0.3047 0.936 0.1558 0.3156 -0.3475 0.2676 0.8987</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0021 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.387 -1.144 2.531</vector3>
                     <vector3 dictRef="g:coupling.g">-0.495 -0.408 0.903</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.463 -0.382 0.844</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">-0.1761 0.9311 0.3194 -0.0695 -0.3354 0.9395 0.9819 0.1432 0.1238</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-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">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2667 0.905 0.3313 -0.0034 -0.3446 0.9387 0.9638 0.2492 0.095</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.083 -0.079 0.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.028 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.026 0.054</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">-0.223 0.8655 0.4486 -0.1217 -0.4813 0.8681 0.9672 0.139 0.2126</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.07 -0.068 0.138</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.024 0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.023 0.046</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">-0.1056 0.9203 0.3766 -0.0172 -0.3803 0.9247 0.9943 0.0912 0.056</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.069 -0.067 0.136</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.024 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.022 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2788 0.8313 0.4808 0.0287 -0.5076 0.8611 0.9599 -0.2263 -0.1654</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 -0.06 0.127</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.022 0.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.02 0.043</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">0.3508 0.5617 0.7493 0.1775 0.7457 -0.6422 0.9195 -0.3583 -0.1619</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.242 -0.232 0.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.083 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.077 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2949 0.8373 0.4604 0.1353 -0.5136 0.8473 0.9459 -0.1876 -0.2647</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.373 -0.349 0.722</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.125 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.124 -0.117 0.241</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2874 0.8083 0.5138 0.1114 -0.561 0.8203 0.9513 -0.1785 -0.2513</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.175 -0.168 0.343</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.06 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.056 0.114</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5162 -0.2257 0.8262 0.0716 0.9499 0.3043 0.8535 -0.2162 0.4742</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.105 -0.066 0.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.037 -0.023 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.035 -0.022 0.057</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">-0.397 0.7567 0.5194 -0.3884 -0.6512 0.652 0.8316 0.0571 0.5524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.531 -0.49 1.021</vector3>
                     <vector3 dictRef="g:coupling.g">-0.189 -0.175 0.364</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.177 -0.164 0.341</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3761 0.5218 0.7656 0.3783 0.8408 -0.3872 0.8458 -0.144 0.5137</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.35 -0.273 0.622</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.097 0.222</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.091 0.208</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">-0.5741 0.1058 0.8119 0.011 0.9925 -0.1215 0.8187 0.0608 0.571</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.213 -0.195 0.408</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.07 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.065 0.136</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">0.0377 -0.0446 0.9983 0.3216 0.9464 0.0301 0.9461 -0.3199 -0.05</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.802 -0.768 1.57</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.274 0.56</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.268 -0.256 0.524</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">-0.5712 -0.4044 0.7143 -0.3953 0.8982 0.1924 0.7193 0.1724 0.6729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4784 -0.4734 0.9519</vector3>
                     <vector3 dictRef="g:coupling.mhz">-64.2 -63.531 127.731</vector3>
                     <vector3 dictRef="g:coupling.g">-22.908 -22.669 45.577</vector3>
                     <vector3 dictRef="g:coupling.ten">-21.415 -21.192 42.606</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5054 -0.5248 0.6849 0.6975 0.2187 0.6823 -0.5079 0.8226 0.2555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0575 -0.0056 0.0632</vector3>
                     <vector3 dictRef="g:coupling.mhz">-30.694 -3.003 33.697</vector3>
                     <vector3 dictRef="g:coupling.g">-10.953 -1.071 12.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-10.239 -1.002 11.24</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7111 0.1285 0.6913 0.6951 -0.2764 -0.6636 0.1058 0.9524 -0.2859</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0512 0.0106 0.0406</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.868 1.426 5.442</vector3>
                     <vector3 dictRef="g:coupling.g">-2.451 0.509 1.942</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.291 0.476 1.815</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7056 0.2649 0.6572 -0.4372 0.8927 0.1096 -0.5576 -0.3647 0.7457</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0591 0.017 0.0421</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.936 2.282 5.654</vector3>
                     <vector3 dictRef="g:coupling.g">-2.832 0.814 2.017</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.647 0.761 1.886</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5719 -0.436 0.6949 -0.3898 0.8898 0.2375 0.7218 0.135 0.6788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2606 -0.2531 0.5137</vector3>
                     <vector3 dictRef="g:coupling.mhz">18.855 18.314 -37.169</vector3>
                     <vector3 dictRef="g:coupling.g">6.728 6.535 -13.263</vector3>
                     <vector3 dictRef="g:coupling.ten">6.289 6.109 -12.398</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4522 0.8536 0.2586 -0.5156 -0.4867 0.7051 0.7278 0.1855 0.6603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0609 -0.0428 0.1037</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.404 3.1 -7.504</vector3>
                     <vector3 dictRef="g:coupling.g">1.572 1.106 -2.678</vector3>
                     <vector3 dictRef="g:coupling.ten">1.469 1.034 -2.503</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6212 0.3813 0.6846 0.0197 0.8809 -0.4728 0.7834 0.2802 0.5548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2922 -0.282 0.5742</vector3>
                     <vector3 dictRef="g:coupling.mhz">21.144 20.406 -41.55</vector3>
                     <vector3 dictRef="g:coupling.g">7.545 7.281 -14.826</vector3>
                     <vector3 dictRef="g:coupling.ten">7.053 6.807 -13.86</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0414 0.9413 -0.3351 0.7213 -0.2602 -0.6419 0.6914 0.2151 0.6897</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0373 -0.0213 0.0586</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.696 1.542 -4.238</vector3>
                     <vector3 dictRef="g:coupling.g">0.962 0.55 -1.512</vector3>
                     <vector3 dictRef="g:coupling.ten">0.899 0.514 -1.414</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4465 0.8806 0.1585 0.7235 0.251 0.6431 -0.5265 -0.4018 0.7492</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -4.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.378 -0.06 0.438</vector3>
                     <vector3 dictRef="g:coupling.g">-0.135 -0.021 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.126 -0.02 0.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1237 0.8661 -0.4842 0.8024 0.1998 0.5623 -0.5838 0.4581 0.6703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -4.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.355 -0.051 0.406</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.018 0.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.017 0.136</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4367 0.8982 0.0506 0.6691 0.2867 0.6857 -0.6013 -0.3333 0.7262</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.901 -0.861 1.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.321 -0.307 0.629</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.3 -0.287 0.588</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6626 -0.1432 0.7351 -0.4018 0.7603 0.5103 0.632 0.6336 -0.4463</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0016 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.319 -0.87 2.189</vector3>
                     <vector3 dictRef="g:coupling.g">-0.47 -0.311 0.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.44 -0.29 0.73</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7102 0.4674 0.5265 -0.6571 0.7084 0.2575 -0.2526 -0.5289 0.8103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0017 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.24 -0.922 2.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.442 -0.329 0.771</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.414 -0.308 0.721</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5256 0.2664 0.8079 -0.0501 0.9578 -0.2832 0.8493 -0.1083 -0.5168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0016 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.322 -0.857 2.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.472 -0.306 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.441 -0.286 0.727</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6977 0.1991 0.6882 0.1739 0.8849 -0.4322 0.695 -0.4212 -0.5827</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.863 -0.755 1.618</vector3>
                     <vector3 dictRef="g:coupling.g">-0.308 -0.269 0.577</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.288 -0.252 0.54</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</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">PT57667.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-15T15:57:37.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               <property dictRef="cc:virtualorbs">
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size="1490">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
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