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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
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        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
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        convention="convention:compchem"
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               </parameter>
               <parameter dictRef="cc:hostname">
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               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">FUNES</scalar>
               </parameter>
               <parameter dictRef="cc:title">
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               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
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                  <scalar dataType="xsd:string">11-Nov-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>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
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            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">74</scalar>
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               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">74</scalar>
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               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc: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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf(smd,solvent=acetonitrile)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/def2SVP</scalar>
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                  <scalar dataType="xsd:string">nosymm</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h4-12H,3H2,1-2H3;1-6H;3H,1-2H3;/q;2*-2;+4/rC17H13CoF6N2O2.C15H17O/c1-10-7-11(2)28-18(27-10)25-5-3-12(16(19,20)21)8-14(25)15-9-13(17(22,23)24)4-6-26(15)18;1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14/h3-9H,1-2H3;4-12H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.2742,-.1837,-.5046;1.3601,.7455,-.2606;2.4434,1.612,-.145;2.2019,2.9795,-.2024;.9016,3.4488,-.3689;-.1242,2.5195,-.4774;.1079,1.207,-.4268;3.4547,1.2303,-.013;.6772,4.5153,-.4141;-1.1663,2.8164,-.6053;1.4585,-.73,-.2067;2.6398,-1.4354,-.0191;.2778,-1.3649,-.3484;2.58,-2.8275,.0229;3.5915,-.9164,.0955;.222,-2.6944,-.3108;1.3603,-3.4733,-.1255;-.7686,-3.1359,-.431;1.2769,-4.5593,-.0984;3.3354,3.974,-.0819;4.5198,3.3784,.048;3.1638,4.7668,.9794;3.3952,4.7619,-1.1588;3.8607,-3.6025,.2391;4.4107,-3.2964,1.4178;3.6629,-4.9189,.2167;4.7613,-3.3118,-.7036;-4.3703,-.4105,-1.3892;-5.4033,-.4839,-1.7277;-3.6574,-1.5999,-1.1726;-3.8449,.8678,-1.1342;-2.6538,1.0954,-.7575;-4.3219,-2.9268,-1.3975;-5.324,-2.8268,-1.8319;-3.693,-3.5434,-2.0572;-4.3984,-3.4533,-.433;-4.7193,2.0795,-1.2751;-4.2316,2.8094,-1.9389;-5.7158,1.8367,-1.6634;-4.8226,2.5548,-.2865;-2.4576,-1.654,-.7525;-4.0131,-.2506,2.272;-3.6402,-.7486,1.3452;-3.239,.7514,2.7404;-3.6045,1.473,3.4772;-1.7914,.6057,2.6157;-1.1872,1.0853,3.4153;-1.2106,-.0024,1.7273;-5.5655,.0319,2.091;-5.9318,.7836,2.8037;-5.9688,.2555,1.0893;-5.9652,-.9574,2.3679;-2.8675,-1.4838,1.3994;-5.6318,-1.4773,4.7147;-6.06,-1.4896,5.7192;-6.2657,-1.7764,3.877;-4.2912,-1.1246,4.5016;-3.4257,-.684,5.6462;-3.964,.0456,6.7153;-2.0578,-.9919,5.6657;-3.1563,.4517,7.7774;-5.0229,.3149,6.7125;-1.2507,-.5861,6.727;-1.6236,-1.5643,4.8416;-1.7973,.1367,7.7884;-3.593,1.0245,8.5991;-.188,-.8407,6.7263;-1.1653,.4553,8.6207;-3.7272,-1.2064,3.2634;-3.0931,-1.932,2.3803;-2.6265,-3.3506,2.5831;-2.8892,-3.7277,3.5815;-3.0754,-4.0135,1.8264;-1.5334,-3.4129,2.4598;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1</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=CoII_acac_ald_alk_iso_prod.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=CoII_acac_ald_alk_iso_prod.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(</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=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-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=5,53=2/2,8</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">7/30=1/1,2,3,16</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=110,15=1/2</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=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-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=5,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</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=110,15=1/2</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="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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="79">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 R76 R77 R78 R79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 41 42 42 42 42 44 44 46 46 49 49 49 53 54 54 54 57 57 58 58 59 59 60 60 61 61 63 63 65 69 70 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">7 13 32 41 48 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 53 43 44 49 69 45 46 47 48 50 51 52 70 55 56 57 58 69 59 60 61 62 63 64 65 66 65 67 68 70 71 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="79">1.9621 1.9566 1.8982 1.9036 2.2402 1.392 1.3449 1.4798 1.3898 1.089 1.3924 1.5127 1.3884 1.0908 1.3338 1.0912 1.3886 1.348 1.394 1.0901 1.3312 1.3881 1.5124 1.3916 1.0912 1.0895 1.3321 1.3358 1.3357 1.3363 1.3313 1.3358 1.0895 1.4034 1.4054 1.501 1.2723 1.2699 1.5009 1.0967 1.1004 1.1015 1.1005 1.0967 1.1017 2.1972 1.1162 1.3501 1.5882 1.4065 1.0941 1.4602 1.111 1.2233 1.0987 1.1027 1.1023 1.1018 1.092 1.0923 1.4025 1.5011 1.363 1.4019 1.4023 1.3947 1.0926 1.3937 1.0933 1.395 1.0927 1.3957 1.0927 1.0926 1.3071 1.5071 1.0991 1.1016 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="137">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">7 7 7 13 13 32 32 41 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 30 43 43 43 44 44 49 42 42 45 44 44 47 1 42 42 42 50 50 51 41 55 55 56 54 54 58 57 57 59 58 58 61 58 58 63 59 59 65 60 60 65 61 61 63 42 42 57 53 53 69 70 70 70 72 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 42 42 42 42 42 42 44 44 44 46 46 46 48 49 49 49 49 49 49 53 54 54 54 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 63 63 63 65 65 65 69 69 69 70 70 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">13 32 48 41 48 41 48 48 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 53 53 44 49 69 49 69 69 45 46 46 47 48 48 46 50 51 52 51 52 52 70 56 57 57 58 69 69 59 60 60 61 62 62 63 64 64 65 66 66 65 67 67 63 68 68 57 70 70 69 71 71 72 73 74 73 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="137">82.3011 92.2707 83.2879 92.1337 86.9515 92.9372 95.6745 102.1181 121.4204 124.4659 114.1126 118.2803 120.973 120.7468 119.9233 120.889 119.1875 118.2742 121.7723 119.9534 121.8158 122.1852 115.9986 114.6796 124.988 120.2849 124.61 114.0515 121.337 118.3525 121.0002 120.6471 114.7588 124.8901 120.2676 119.935 118.668 121.3962 121.9064 116.0398 122.0536 118.2013 121.8934 119.9052 112.337 110.9307 110.9303 107.5819 107.6106 107.2262 110.9308 112.2394 111.0075 107.6093 107.1661 107.6651 118.1972 118.1655 123.5694 120.074 124.4718 115.4285 124.5719 119.9732 115.4426 126.9071 112.5359 109.3999 108.7861 109.6228 109.0846 107.2674 109.5034 112.5681 108.5852 109.6272 107.2606 109.1486 126.6119 85.9053 98.2876 115.3174 108.1367 102.3677 117.9006 98.2344 113.5735 122.1134 117.6916 117.0294 115.7583 125.6165 118.6197 138.6134 111.9388 119.8031 99.5608 109.184 109.2784 106.1202 151.4758 118.3479 121.16 120.4672 120.5993 121.2307 118.1451 120.8575 120.572 118.5703 120.6569 119.897 119.4386 120.7722 119.4635 119.7624 120.2934 119.5921 120.1133 120.2007 119.6615 120.1373 119.5061 120.2461 120.2477 121.0243 89.9801 147.9713 118.3563 116.0615 125.5816 111.7859 110.3536 110.2037 108.6656 108.6316 107.0618</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A138 A139 A140 A141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">7 13 7 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">41 32 41 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">13 7 13 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">174.4349</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.5718</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.6599</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.7353</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="192">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="192">13 13 32 32 48 48 7 7 41 41 48 48 7 41 48 13 13 32 32 48 48 7 13 32 41 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 28 33 33 28 37 28 28 28 32 32 32 1 30 43 43 49 49 69 69 43 43 43 44 44 44 69 69 69 43 43 44 44 49 49 42 42 45 45 44 47 41 41 55 55 56 56 54 54 69 69 54 54 58 58 57 57 60 60 57 57 59 59 58 58 62 62 58 58 64 64 59 59 66 66 60 60 67 67 42 42 57 57 53 53 53 69 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="192">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 46 46 53 53 54 54 54 54 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 69 69 69 69 70 70 70 70 70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="192">7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 41 41 41 48 48 48 48 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 41 41 32 32 37 37 37 37 37 37 53 53 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 69 69 69 69 69 69 46 46 46 46 48 48 70 70 57 57 57 57 58 58 58 58 69 69 69 69 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 65 65 65 65 65 65 65 65 70 70 70 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="192">2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 53 30 53 30 53 46 46 46 46 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 53 1 53 1 1 38 39 40 38 39 40 70 70 45 46 45 46 45 46 50 51 52 50 51 52 50 51 52 57 70 57 70 57 70 47 48 47 48 1 1 69 71 58 69 58 69 59 60 59 60 42 70 42 70 61 62 61 62 63 64 63 64 65 66 65 66 65 67 65 67 63 68 63 68 61 68 61 68 53 71 53 71 72 73 74 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="192">-2.4523 -179.9407 -179.1877 3.324 85.3627 -92.1257 2.8644 179.5347 177.2045 -6.1252 -80.7677 95.9026 166.1257 -7.9037 -110.3977 -165.8437 96.869 10.3708 -86.9165 106.8176 9.5303 93.5798 176.1787 1.9526 -92.2913 0.1482 -179.8588 -179.4409 0.5522 -177.9836 -0.3665 1.6451 179.2623 0.7683 -179.6693 -178.8475 0.7149 0.1283 179.9431 -179.8648 -0.05 -0.1865 179.767 179.9955 -0.051 1.3231 -119.1278 121.8104 -178.8608 60.6884 -58.3735 -0.0287 179.7438 -179.983 -0.2106 177.6624 0.3054 -2.1233 -179.4803 179.4035 -0.4301 -0.1287 -179.9622 -2.7393 -179.5772 176.839 0.0011 0.2007 -179.465 -179.9651 0.3692 -176.4433 3.3961 0.0556 179.895 -0.1477 179.9701 179.5087 -0.3735 61.4862 -178.0947 -57.5505 -118.1745 2.2446 122.7888 0.0185 179.9031 -179.8113 0.0734 -0.4366 -178.5063 176.5056 -1.5641 -178.793 2.5442 4.2639 -174.3988 6.2121 128.3258 -114.7895 -175.5499 -53.4362 63.4485 -7.4409 83.6094 174.4087 -94.5409 2.4188 -178.864 -127.1073 -4.8924 116.0725 54.1121 176.327 -62.7082 -144.6028 88.97 164.4474 -36.2703 34.6453 -166.0723 -87.6217 71.6607 -162.1118 -32.3975 82.4974 -29.0635 100.6508 -144.4543 85.0065 -145.2792 -30.3843 -165.0818 6.4491 76.6184 -111.8507 -48.7625 122.7685 -148.4961 30.6436 11.8475 -169.0128 46.2096 -134.6731 -154.0521 26.2121 -3.2012 174.9504 178.64 -3.2085 -33.9263 146.2467 147.8662 -31.9607 75.4976 -88.3796 -106.3069 89.8159 179.934 -1.0687 -0.2357 178.7616 -179.9326 -0.4503 0.2365 179.7189 0.0618 179.6594 -178.94 0.6576 -0.0632 179.6645 -179.544 0.1837 0.1156 179.9924 -179.4798 0.3969 -0.1149 -179.9917 -179.8413 0.2819 11.544 -168.7478 177.7772 -2.5147 -179.8745 -58.8178 59.2151 0.4114 121.4681 -120.4991</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="192">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="cc:userDefinedModule">
                  <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>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</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.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 66 out of a maximum of 422</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="216">0.00028 0.00163 0.00172 0.00204 0.00279 0.00366 0.00472 0.00542 0.00659 0.00795 0.00891 0.01049 0.01449 0.01564 0.01591 0.01650 0.01703 0.01815 0.01882 0.01949 0.01995 0.02001 0.02019 0.02060 0.02079 0.02111 0.02124 0.02129 0.02144 0.02153 0.02156 0.02158 0.02162 0.02169 0.02196 0.02203 0.02219 0.02220 0.02237 0.02257 0.02272 0.02349 0.02363 0.02388 0.02416 0.02425 0.02457 0.02508 0.02593 0.02737 0.02766 0.03027 0.03402 0.03547 0.03754 0.04855 0.05231 0.05427 0.05474 0.05616 0.05932 0.06397 0.06909 0.07049 0.07071 0.07382 0.07460 0.07643 0.07654 0.08292 0.09429 0.10437 0.10743 0.10879 0.10986 0.11227 0.11998 0.13125 0.15137 0.15350 0.15552 0.15891 0.15972 0.15978 0.15991 0.15995 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16006 0.16009 0.16013 0.16019 0.16033 0.16058 0.16069 0.16091 0.16114 0.16200 0.16264 0.16285 0.16611 0.17055 0.17603 0.18396 0.18758 0.19421 0.20050 0.21584 0.21904 0.22002 0.22043 0.22143 0.22486 0.22528 0.23136 0.23508 0.23562 0.23602 0.23942 0.24460 0.24657 0.24798 0.24945 0.24964 0.24996 0.25012 0.25049 0.25053 0.25083 0.25142 0.25233 0.25446 0.25491 0.25799 0.26355 0.27535 0.30282 0.31138 0.31260 0.32143 0.32293 0.32301 0.32521 0.33374 0.33450 0.33471 0.33483 0.33500 0.33552 0.33583 0.33633 0.33642 0.33788 0.33848 0.34025 0.34048 0.34071 0.34238 0.34408 0.34503 0.34506 0.34516 0.34529 0.34553 0.34577 0.34670 0.34695 0.34718 0.34811 0.34844 0.34868 0.34877 0.34942 0.36446 0.37006 0.39449 0.41961 0.42092 0.42532 0.42774 0.43233 0.43846 0.44170 0.44471 0.45521 0.45918 0.46317 0.46580 0.46648 0.47105 0.47116 0.47406 0.47479 0.47860 0.49755 0.51077 0.53224 0.57102 0.57631 0.58059 0.58200 0.58230 0.58258 0.59123 0.59343 0.64655 0.71125 0.74123 0.76288</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.22710739e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.001747 0.000334</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">-3.812890e-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="79">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 R76 R77 R78 R79</array>
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            </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">-0.0754979239</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
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                                 id="a1"
                                 x3="-1.274177"
                                 y3="-0.183706"
                                 z3="-0.504587">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.360091"
                                 y3="0.745504"
                                 z3="-0.260602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.443424"
                                 y3="1.611986"
                                 z3="-0.145041">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.201901"
                                 y3="2.97947"
                                 z3="-0.202352">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.901566"
                                 y3="3.448776"
                                 z3="-0.368849">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.12416"
                                 y3="2.519461"
                                 z3="-0.477413">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.107845"
                                 y3="1.206965"
                                 z3="-0.426746">
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                           </atom>
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                                 y3="1.230313"
                                 z3="-0.012985">
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                              </property>
                           </atom>
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                                 x3="0.677243"
                                 y3="4.515336"
                                 z3="-0.414084">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-1.166354"
                                 y3="2.816387"
                                 z3="-0.605308">
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                           </atom>
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                              </property>
                           </atom>
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                                 y3="-1.435439"
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                           </atom>
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                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a42 a49" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a69" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a70" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a69" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a60 a64" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a61 a66" order="S"/>
                           <bond atomRefs2="a61 a65" order="S"/>
                           <bond atomRefs2="a63 a67" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a70 a71" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                        </bondArray>
                        <formula concise="C32H30CoF6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">633.2776192000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h4-12H,3H2,1-2H3;1-6H;3H,1-2H3;/q;2*-2;+4/rC17H13CoF6N2O2.C15H17O/c1-10-7-11(2)28-18(27-10)25-5-3-12(16(19,20)21)8-14(25)15-9-13(17(22,23)24)4-6-26(15)18;1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14/h3-9H,1-2H3;4-12H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.2742,-.1837,-.5046;1.3601,.7455,-.2606;2.4434,1.612,-.145;2.2019,2.9795,-.2024;.9016,3.4488,-.3688;-.1242,2.5195,-.4774;.1078,1.207,-.4267;3.4547,1.2303,-.013;.6772,4.5153,-.4141;-1.1664,2.8164,-.6053;1.4585,-.73,-.2067;2.6398,-1.4354,-.0191;.2778,-1.3649,-.3485;2.58,-2.8275,.0229;3.5915,-.9164,.0955;.222,-2.6944,-.3108;1.3603,-3.4733,-.1255;-.7686,-3.1359,-.431;1.2768,-4.5593,-.0984;3.3353,3.974,-.0819;4.5198,3.3784,.048;3.1638,4.7668,.9794;3.3952,4.7619,-1.1588;3.8607,-3.6025,.2391;4.4107,-3.2964,1.4178;3.6629,-4.9189,.2167;4.7613,-3.3118,-.7036;-4.3703,-.4105,-1.3892;-5.4033,-.4839,-1.7277;-3.6574,-1.5999,-1.1726;-3.8449,.8678,-1.1342;-2.6538,1.0954,-.7575;-4.3219,-2.9268,-1.3975;-5.324,-2.8268,-1.8319;-3.693,-3.5434,-2.0572;-4.3984,-3.4533,-.433;-4.7193,2.0795,-1.2751;-4.2316,2.8094,-1.9389;-5.7158,1.8367,-1.6634;-4.8226,2.5548,-.2865;-2.4576,-1.654,-.7525;-4.0131,-.2506,2.272;-3.6402,-.7485,1.3452;-3.239,.7514,2.7404;-3.6045,1.473,3.4772;-1.7914,.6057,2.6157;-1.1873,1.0853,3.4153;-1.2106,-.0024,1.7274;-5.5655,.0319,2.091;-5.9318,.7836,2.8037;-5.9688,.2556,1.0893;-5.9652,-.9574,2.3679;-2.8675,-1.4838,1.3994;-5.6318,-1.4774,4.7147;-6.06,-1.4896,5.7192;-6.2657,-1.7764,3.877;-4.2912,-1.1246,4.5016;-3.4257,-.684,5.6462;-3.964,.0456,6.7153;-2.0578,-.9919,5.6657;-3.1563,.4517,7.7774;-5.0229,.3149,6.7125;-1.2506,-.5861,6.727;-1.6236,-1.5643,4.8416;-1.7973,.1367,7.7884;-3.5929,1.0245,8.5991;-.188,-.8407,6.7263;-1.1653,.4553,8.6207;-3.7272,-1.2064,3.2634;-3.0931,-1.932,2.3803;-2.6264,-3.3506,2.5831;-2.8892,-3.7277,3.5815;-3.0754,-4.0135,1.8264;-1.5334,-3.413,2.4598;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0738744 0.0472274 0.0449201</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.9031 -0.4977 1.1766</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0204</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-206.0023 -229.6981 -230.5702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0411 -7.5721 6.8352</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0879 -7.6079 -8.4800 -0.0411 -7.5721 6.8352</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">412.8411 176.0244 -842.1218 145.9107 60.5959 -285.6850 141.5748 123.8920 -374.2909 -20.7040</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
                           <atom elementType="Co"
                                 id="a1"
                                 x3="-1.288357"
                                 y3="0.014544"
                                 z3="-0.520773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.396307"
                                 y3="0.80369"
                                 z3="-0.355123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.529674"
                                 y3="1.609808"
                                 z3="-0.304548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.369897"
                                 y3="2.980935"
                                 z3="-0.468011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.099388"
                                 y3="3.512627"
                                 z3="-0.672609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.019378"
                                 y3="2.64068"
                                 z3="-0.708376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.1736"
                                 y3="1.325295"
                                 z3="-0.556446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.516694"
                                 y3="1.179387"
                                 z3="-0.141799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                           <bond atomRefs2="a61 a66" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a63 a67" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a70 a71" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                        </bondArray>
                        <formula concise="C32H30CoF6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">633.2776192000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h4-12H,3H2,1-2H3;1-6H;3H,1-2H3;/q;2*-2;+4/rC17H13CoF6N2O2.C15H17O/c1-10-7-11(2)28-18(27-10)25-5-3-12(16(19,20)21)8-14(25)15-9-13(17(22,23)24)4-6-26(15)18;1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14/h3-9H,1-2H3;4-12H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.2884,.0145,-.5208;1.3963,.8037,-.3551;2.5297,1.6098,-.3045;2.3699,2.9809,-.468;1.0994,3.5126,-.6726;.0194,2.6407,-.7084;.1736,1.3253,-.5564;3.5167,1.1794,-.1418;.9393,4.5837,-.8033;-1.0041,2.9896,-.8555;1.4074,-.6679,-.1989;2.5438,-1.4262,.0524;.1945,-1.2428,-.3218;2.4039,-2.8072,.1775;3.5213,-.9543,.1523;.0634,-2.5635,-.2119;1.1518,-3.392,.041;-.9472,-2.9572,-.3332;1.0059,-4.4684,.1275;3.5629,3.9103,-.4317;4.7021,3.2595,-.1991;3.4231,4.8335,.5231;3.6986,4.5588,-1.5915;3.6273,-3.6419,.4844;4.0401,-3.4367,1.7389;3.3928,-4.9453,.3465;4.6427,-3.3249,-.3227;-4.4458,-.0744,-1.2128;-5.5083,-.1016,-1.4523;-3.7712,-1.2931,-1.0554;-3.8361,1.181,-1.0421;-2.6088,1.3548,-.7652;-4.5158,-2.5889,-1.1805;-5.5194,-2.4573,-1.6031;-3.9382,-3.2922,-1.7978;-4.609,-3.0317,-.1751;-4.6503,2.4346,-1.177;-4.2296,3.0544,-1.984;-5.7063,2.2292,-1.3895;-4.5701,3.0147,-.2448;-2.5368,-1.3992,-.7587;-3.8858,-.2926,2.3349;-3.5131,-.4012,1.3088;-3.0666,.7783,2.97;-3.4857,1.3959,3.7699;-1.6971,.9792,2.6269;-1.121,1.6766,3.2679;-1.1208,.4127,1.6891;-5.3717,.0583,2.301;-5.7738,.2077,3.3152;-5.5361,.9843,1.729;-5.9461,-.7478,1.8197;-2.5145,-2.3328,1.3858;-5.1793,-2.639,4.6402;-5.5737,-2.7795,5.6511;-5.6467,-3.2092,3.8325;-4.1528,-1.8124,4.3956;-3.5195,-1.0009,5.4739;-4.2906,-.3827,6.469;-2.1263,-.8287,5.4996;-3.6848,.3815,7.4655;-5.3783,-.4861,6.4485;-1.5204,-.0689,6.4987;-1.5128,-1.2996,4.7269;-2.2983,.5411,7.4838;-4.3014,.8633,8.2282;-.4343,.0498,6.5059;-1.8252,1.1442,8.2624;-3.6044,-1.6417,3.0177;-2.8733,-2.5767,2.3916;-2.4622,-3.9133,2.9217;-2.7612,-4.0676,3.9677;-2.9017,-4.7236,2.3164;-1.3681,-4.029,2.8485;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0762541 0.0480843 0.0435376</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   796   794   795   796   796 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   794   783   785   789   794 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="74">59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">0.33516 0.00007 0.00029 -0.00034 -0.00006 -0.00080 -0.00763 -0.00005 -0.00002 -0.00001 0.00012 0.00027 -0.01159 -0.00038 -0.00005 -0.00083 -0.00011 -0.00004 -0.00002 0.00011 0.00000 -0.00009 -0.00007 0.00013 -0.00011 -0.00000 -0.00009 0.00148 0.00001 0.00023 -0.00021 -0.00296 -0.00085 -0.00004 -0.00001 -0.00002 -0.00096 -0.00003 -0.00004 -0.00002 -0.00362 0.00495 0.00181 0.09747 -0.00881 -0.01118 0.00023 0.17654 0.00323 -0.00031 -0.00020 -0.00021 -0.00134 -0.00240 -0.00070 -0.00033 -0.00107 -0.00452 -0.00005 -0.00003 -0.00049 -0.00003 -0.00028 -0.00001 0.00031 -0.00000 0.00000 -0.00003 0.04247 0.03082 0.00216 0.00002 0.00251 0.00619</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">177.28612 0.03970 0.16533 -0.18925 -0.03501 -0.44712 -1.23296 -0.10162 -0.04056 -0.02608 0.06789 0.14937 -1.87166 -0.21476 -0.11180 -0.46909 -0.06434 -0.09268 -0.05055 0.06334 0.00315 -0.18556 -0.14767 0.07037 -0.22779 -0.00026 -0.19824 0.83373 0.02938 0.13095 -0.12058 0.89827 -0.47602 -0.08278 -0.02592 -0.05150 -0.53847 -0.06090 -0.09053 -0.04684 1.09681 2.78215 4.03845 54.79011 -19.68078 -6.28196 0.51146 -53.50790 1.81742 -0.68270 -0.45742 -0.47582 -3.00097 -1.34933 -1.56159 -0.73284 -0.60335 -2.54100 -0.02868 -0.01762 -0.27484 -0.07683 -0.15965 -0.01910 0.17225 -0.00311 0.00477 -0.06349 23.87485 17.32126 1.21214 0.05503 5.60629 13.83266</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">63.26010 0.01417 0.05899 -0.06753 -0.01249 -0.15954 -0.43995 -0.03626 -0.01447 -0.00931 0.02423 0.05330 -0.66785 -0.07663 -0.03989 -0.16738 -0.02296 -0.03307 -0.01804 0.02260 0.00113 -0.06621 -0.05269 0.02511 -0.08128 -0.00009 -0.07074 0.29750 0.01048 0.04673 -0.04302 0.32053 -0.16986 -0.02954 -0.00925 -0.01838 -0.19214 -0.02173 -0.03231 -0.01671 0.39137 0.99274 1.44102 19.55047 -7.02259 -2.24156 0.18250 -19.09295 0.64850 -0.24360 -0.16322 -0.16978 -1.07082 -0.48147 -0.55721 -0.26149 -0.21529 -0.90669 -0.01023 -0.00629 -0.09807 -0.02741 -0.05697 -0.00682 0.06146 -0.00111 0.00170 -0.02265 8.51914 6.18066 0.43252 0.01964 2.00046 4.93584</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">59.13628 0.01324 0.05515 -0.06313 -0.01168 -0.14914 -0.41127 -0.03390 -0.01353 -0.00870 0.02265 0.04983 -0.62432 -0.07163 -0.03729 -0.15647 -0.02146 -0.03091 -0.01686 0.02113 0.00105 -0.06190 -0.04926 0.02347 -0.07598 -0.00009 -0.06613 0.27810 0.00980 0.04368 -0.04022 0.29963 -0.15878 -0.02761 -0.00865 -0.01718 -0.17961 -0.02032 -0.03020 -0.01562 0.36586 0.92802 1.34708 18.27601 -6.56480 -2.09544 0.17061 -17.84831 0.60623 -0.22772 -0.15258 -0.15872 -1.00102 -0.45009 -0.52089 -0.24445 -0.20126 -0.84759 -0.00957 -0.00588 -0.09168 -0.02563 -0.05325 -0.00637 0.05746 -0.00104 0.00159 -0.02118 7.96379 5.77775 0.40433 0.01836 1.87006 4.61408</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="74">-1.370466 0.011774 0.003005 0.002444 -0.000787 -0.001993 0.000089 0.002786 -0.000707 -0.006568 0.013232 0.003369 0.002488 0.003085 0.002969 -0.000003 -0.000154 -0.005778 -0.000236 0.000713 0.000897 0.000549 0.000423 0.000975 0.000540 0.000480 0.000486 0.006580 0.002921 0.006226 0.008485 0.008877 0.000441 0.000693 -0.000816 -0.000338 0.000948 -0.000142 0.001340 0.000758 0.006930 -0.023623 -0.005628 -0.336150 -0.030085 -0.027212 0.007593 -0.361180 0.022387 0.008356 0.005555 0.005781 -0.000649 -0.016040 -0.000998 0.001097 0.002286 -0.002640 -0.002403 -0.004784 -0.000848 -0.000502 -0.000889 -0.003253 -0.001795 -0.000650 -0.000614 -0.000618 -0.112150 0.173592 0.002809 -0.003275 -0.004127 -0.000606</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="74">-1.651071 -0.004332 -0.001998 0.001374 0.001618 0.008889 0.004221 -0.001409 0.001947 0.010376 -0.005731 -0.002558 0.000301 0.000991 -0.001603 0.007405 0.000977 0.010271 0.001504 0.000127 -0.000178 -0.000033 -0.000011 -0.000144 -0.000060 0.000214 -0.000088 -0.007605 -0.002774 -0.001676 -0.003719 -0.029457 -0.000386 -0.000455 0.001178 0.001037 -0.001616 0.000154 -0.001261 -0.000582 -0.026742 0.045319 0.003077 0.143240 0.013815 0.049832 -0.011206 0.404234 -0.011173 -0.004143 -0.003965 -0.001760 -0.004597 0.026653 -0.000759 -0.000597 -0.011113 -0.000489 -0.000411 0.000562 -0.001564 -0.001541 -0.002022 -0.000690 0.000057 -0.000726 -0.001150 -0.000723 0.114834 -0.090273 0.007153 0.003495 0.007148 0.004407</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="74">3.021536 -0.007442 -0.001007 -0.003818 -0.000831 -0.006897 -0.004310 -0.001377 -0.001239 -0.003808 -0.007501 -0.000811 -0.002790 -0.004077 -0.001366 -0.007402 -0.000823 -0.004493 -0.001268 -0.000840 -0.000719 -0.000516 -0.000412 -0.000831 -0.000480 -0.000695 -0.000398 0.001025 -0.000147 -0.004550 -0.004766 0.020579 -0.000055 -0.000239 -0.000362 -0.000699 0.000668 -0.000012 -0.000080 -0.000176 0.019812 -0.021696 0.002552 0.192909 0.016270 -0.022620 0.003614 -0.043054 -0.011214 -0.004213 -0.001590 -0.004021 0.005247 -0.010613 0.001757 -0.000500 0.008827 0.003129 0.002814 0.004222 0.002412 0.002043 0.002911 0.003942 0.001738 0.001376 0.001765 0.001341 -0.002684 -0.083319 -0.009962 -0.000220 -0.003021 -0.003802</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="74">0.066579 0.007053 0.002601 0.002655 0.002995 0.006686 0.016540 0.001156 0.001827 0.001509 -0.005025 -0.001961 -0.014646 -0.002404 -0.000676 -0.007876 -0.003113 -0.003644 -0.002031 0.001274 0.000889 0.000902 0.000797 -0.001146 -0.000771 -0.000995 -0.000697 0.001347 0.000503 0.007700 -0.006047 -0.001505 0.002409 0.001897 0.002343 0.003088 -0.002156 -0.002560 -0.001604 -0.003589 0.005617 -0.007003 0.004614 -0.041417 -0.025855 0.030669 0.005373 0.069248 0.004766 -0.001341 -0.000076 0.002449 0.015042 -0.005828 0.000368 0.002010 0.010109 0.000296 0.000020 -0.001080 -0.000385 0.000182 -0.000515 -0.001564 0.000703 -0.000042 -0.000303 0.000081 -0.072931 0.069162 -0.010211 0.000019 0.001358 -0.001942</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="74">-0.473062 0.000633 -0.000414 0.000055 -0.001189 -0.001242 -0.000794 -0.000131 -0.000489 -0.001540 0.001332 -0.000140 0.000844 0.000458 -0.000009 -0.000195 -0.000957 -0.001104 -0.000299 -0.000147 -0.000087 -0.000015 -0.000274 -0.000008 0.000009 -0.000036 -0.000216 0.004475 0.002610 0.003320 0.004607 0.003989 0.001246 0.001369 0.001173 0.000961 0.001839 0.001607 0.001741 0.002077 0.001079 0.010822 -0.002444 0.032411 -0.025328 -0.044865 0.011769 0.012783 -0.000467 -0.002009 0.002647 -0.000777 -0.012110 0.000018 -0.002994 -0.001127 -0.006792 -0.004695 -0.001185 0.001662 -0.000235 -0.001734 0.001311 0.002279 0.000061 -0.000282 0.001379 0.000524 -0.038041 0.082873 0.002894 -0.000557 -0.000609 -0.001014</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="74">0.083403 0.001166 0.000117 -0.000289 -0.000785 -0.000470 0.001852 0.000031 -0.000509 -0.002383 -0.001008 -0.000033 -0.001959 -0.000069 0.000005 -0.000740 0.000427 0.000838 0.000158 -0.000057 -0.000032 -0.000020 -0.000195 -0.000020 -0.000102 0.000006 0.000088 -0.000002 0.000329 0.002240 -0.000621 -0.008398 0.001429 0.001157 0.002085 0.001840 -0.001049 -0.001910 -0.000833 -0.002047 0.014963 -0.023291 0.002374 -0.509166 0.020340 -0.033472 0.003272 -0.344915 0.000884 0.000646 -0.000026 -0.000040 -0.009852 -0.008092 -0.000860 -0.000269 -0.000677 -0.004579 -0.002199 -0.005003 0.000203 0.000050 -0.000197 -0.003516 -0.001337 0.000230 -0.000531 0.000063 -0.083719 0.015823 -0.004631 -0.005184 0.001615 -0.003346</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">-0.2804 0.9588 -0.0453 0.954 0.2836 0.0968 -0.1056 0.0161 0.9943</matrix>
                     <vector3 dictRef="g:coupling.au">-1.6745 -1.3986 3.0731</vector3>
                     <vector3 dictRef="g:coupling.mhz">-211.452 -176.62 388.072</vector3>
                     <vector3 dictRef="g:coupling.g">-75.451 -63.022 138.474</vector3>
                     <vector3 dictRef="g:coupling.ten">-70.533 -58.914 129.447</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1781 -0.5745 0.7989 -0.3086 0.7383 0.5998 0.9344 0.3533 0.0458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0063 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.092 -0.85 1.942</vector3>
                     <vector3 dictRef="g:coupling.g">-0.39 -0.303 0.693</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.364 -0.283 0.648</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">-0.3939 0.9104 -0.1265 0.0101 0.1419 0.9898 0.9191 0.3886 -0.0651</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.001 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.421 -0.133 0.555</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.048 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.044 0.185</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">-0.0408 0.0759 0.9963 -0.6329 0.7696 -0.0846 0.7732 0.6339 -0.0167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -8.0E-4 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.516 -0.104 0.62</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.037 0.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.035 0.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8254 -0.4913 0.2782 -0.0888 0.3737 0.9233 0.5575 0.7868 -0.2648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.001 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.399 -0.139 0.537</vector3>
                     <vector3 dictRef="g:coupling.g">-0.142 -0.05 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.046 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3725 -0.1269 0.9193 0.8217 -0.4153 -0.3902 0.4313 0.9008 -0.0504</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0048 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.984 -0.642 1.626</vector3>
                     <vector3 dictRef="g:coupling.g">-0.351 -0.229 0.58</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.328 -0.214 0.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7357 -0.6554 0.1709 -0.1528 0.0853 0.9846 0.6598 0.7505 0.0374</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.004 0.0189</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.572 -0.155 0.727</vector3>
                     <vector3 dictRef="g:coupling.g">-0.204 -0.055 0.259</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.191 -0.052 0.243</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2493 0.951 -0.183 -0.0201 0.1839 0.9827 0.9682 0.2487 -0.0268</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.917 -0.73 1.647</vector3>
                     <vector3 dictRef="g:coupling.g">-0.327 -0.26 0.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.306 -0.244 0.549</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8229 -0.3453 0.4512 -0.3408 0.3353 0.8783 0.4546 0.8765 -0.1583</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0012 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.929 -0.664 1.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.332 -0.237 0.568</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.31 -0.221 0.531</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9197 -0.0258 0.3918 -0.3799 0.1942 0.9044 0.0994 0.9806 -0.1688</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0037 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.877 -1.96 5.837</vector3>
                     <vector3 dictRef="g:coupling.g">-1.383 -0.699 2.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.293 -0.654 1.947</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0727 0.5312 0.8441 0.2418 0.8117 -0.5316 0.9676 -0.2427 0.0694</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0066 0.0146</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.076 -0.881 1.958</vector3>
                     <vector3 dictRef="g:coupling.g">-0.384 -0.314 0.699</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.359 -0.294 0.653</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">0.2886 0.957 0.0306 0.0162 -0.0369 0.9992 0.9573 -0.2878 -0.0262</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -8.0E-4 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.423 -0.109 0.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.151 -0.039 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.036 0.177</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">0.674 0.7342 0.0822 -0.1307 0.0089 0.9914 0.7271 -0.6789 0.1019</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 -0.0029 0.0163</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.515 -0.113 0.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.04 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.038 0.209</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.07 -0.0195 0.9974 0.5436 0.8376 0.0545 0.8364 -0.5459 0.0481</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -6.0E-4 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.551 -0.077 0.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.027 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.026 0.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1432 0.9896 -0.0115 0.0038 0.011 0.9999 0.9897 -0.1432 -0.0022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.908 -0.729 1.636</vector3>
                     <vector3 dictRef="g:coupling.g">-0.324 -0.26 0.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.243 0.546</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1686 0.1372 0.9761 0.8279 0.5178 -0.2158 -0.535 0.8444 -0.0263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0049 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.012 -0.655 1.666</vector3>
                     <vector3 dictRef="g:coupling.g">-0.361 -0.234 0.595</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.337 -0.218 0.556</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">0.7677 0.5961 0.2352 -0.0543 -0.3052 0.9507 -0.6385 0.7426 0.202</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -9.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.384 -0.121 0.506</vector3>
                     <vector3 dictRef="g:coupling.g">-0.137 -0.043 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.128 -0.041 0.169</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">0.9171 0.1771 0.3572 -0.3361 -0.1384 0.9316 -0.2144 0.9744 0.0674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0042 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.688 -2.251 5.939</vector3>
                     <vector3 dictRef="g:coupling.g">-1.316 -0.803 2.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.23 -0.751 1.981</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.776 0.4792 0.4101 -0.3065 -0.2818 0.9092 -0.5513 0.8312 0.0718</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0012 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.88 -0.649 1.528</vector3>
                     <vector3 dictRef="g:coupling.g">-0.314 -0.232 0.545</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.293 -0.216 0.51</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.543 0.6316 -0.5533 -0.3066 0.4643 0.8309 0.7817 0.6209 -0.0584</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.123 -0.11 0.233</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.039 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.037 0.078</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">0.1777 -0.2311 0.9566 -0.4594 0.8402 0.2883 0.8703 0.4907 -0.0431</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.365 -0.339 0.704</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.121 0.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.113 0.235</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5877 0.808 0.0418 0.0359 -0.0256 0.999 0.8083 0.5886 -0.014</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.347 -0.259 0.606</vector3>
                     <vector3 dictRef="g:coupling.g">-0.124 -0.092 0.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.116 -0.086 0.202</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6181 0.7821 -0.0791 0.1222 0.195 0.9732 0.7765 0.5919 -0.2161</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.312 -0.244 0.556</vector3>
                     <vector3 dictRef="g:coupling.g">-0.111 -0.087 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 -0.081 0.185</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4695 0.7529 0.4611 -0.2455 -0.3904 0.8873 0.8481 -0.5298 0.0016</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.117 -0.11 0.227</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.039 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.037 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4831 0.7376 0.4718 -0.2977 -0.3684 0.8807 0.8234 -0.5659 0.0416</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.316 -0.221 0.537</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.079 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.074 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2587 0.2745 0.9261 0.6056 0.7009 -0.3769 0.7525 -0.6584 -0.0151</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.353 -0.325 0.679</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.116 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.109 0.226</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5662 0.7578 0.3243 -0.0536 -0.3588 0.9319 0.8225 -0.545 -0.1625</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.211 0.497</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.075 0.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.07 0.166</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.111 0.9922 0.0568 -0.4734 -0.1031 0.8748 0.8738 0.0702 0.4812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0014 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.041 -0.187 1.228</vector3>
                     <vector3 dictRef="g:coupling.g">-0.371 -0.067 0.438</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.347 -0.063 0.41</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0565 0.9961 -0.0675 -0.499 0.0304 0.8661 0.8647 0.0826 0.4954</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0016 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.507 -0.875 2.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.538 -0.312 0.85</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.503 -0.292 0.794</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4743 0.8599 -0.1888 -0.2992 0.0443 0.9532 0.828 0.5085 0.2363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0055 0.0119</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.861 -0.737 1.597</vector3>
                     <vector3 dictRef="g:coupling.g">-0.307 -0.263 0.57</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.287 -0.246 0.533</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4314 -0.6279 0.6478 0.0665 0.694 0.7169 0.8997 -0.3524 0.2576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0049 0.0122</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.971 -0.663 1.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.346 -0.237 0.583</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.324 -0.221 0.545</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0214 0.987 0.1595 0.9595 0.0246 -0.2806 0.2808 -0.1591 0.9465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0308 0.0077 0.0232</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.232 -0.555 -1.677</vector3>
                     <vector3 dictRef="g:coupling.g">0.796 -0.198 -0.598</vector3>
                     <vector3 dictRef="g:coupling.ten">0.745 -0.185 -0.559</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">-0.5854 0.7932 -0.1677 -0.4717 -0.1649 0.8662 0.6594 0.5862 0.4707</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.001 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.331 -0.135 0.466</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.048 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.045 0.155</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">-0.5409 0.8303 -0.1346 -0.4669 -0.1633 0.8691 0.6996 0.5329 0.4759</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0012 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.002 -0.636 1.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.358 -0.227 0.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.334 -0.212 0.546</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">0.7703 -0.6111 0.1823 -0.427 -0.2819 0.8592 0.4736 0.7397 0.4781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0016 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.279 -0.869 2.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.456 -0.31 0.766</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.427 -0.29 0.717</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">0.7047 -0.6652 0.2467 -0.4317 -0.1262 0.8931 0.563 0.7359 0.3761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0014 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.556 -0.76 2.316</vector3>
                     <vector3 dictRef="g:coupling.g">-0.555 -0.271 0.826</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.519 -0.253 0.772</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">0.494 0.8694 0.0011 -0.5017 0.2841 0.8171 0.7101 -0.4042 0.5766</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -8.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.381 -0.111 0.492</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.04 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.037 0.164</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">0.6876 0.7185 0.1045 -0.4392 0.297 0.8479 -0.5782 0.6289 -0.5198</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0015 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.373 -0.808 2.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.49 -0.288 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.458 -0.269 0.727</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">0.4288 0.9034 0.0031 -0.4563 0.2136 0.8638 0.7797 -0.3719 0.5038</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0012 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.081 -0.643 1.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.386 -0.229 0.615</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.36 -0.214 0.575</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">0.6015 0.7915 0.1085 -0.4343 0.2099 0.8759 0.6705 -0.574 0.4701</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0017 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.915 -0.905 2.82</vector3>
                     <vector3 dictRef="g:coupling.g">-0.683 -0.323 1.006</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.639 -0.302 0.941</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">-0.1306 0.953 -0.2735 0.98 0.0822 -0.1814 0.1504 0.2917 0.9446</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0318 0.0072 0.0246</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.301 -0.521 -1.78</vector3>
                     <vector3 dictRef="g:coupling.g">0.821 -0.186 -0.635</vector3>
                     <vector3 dictRef="g:coupling.ten">0.768 -0.174 -0.594</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.6109 0.1702 0.7732 0.7813 0.2877 0.5539 -0.1282 0.9425 -0.3087</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0354 -0.0185 0.0539</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.747 -2.487 7.233</vector3>
                     <vector3 dictRef="g:coupling.g">-1.694 -0.887 2.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.583 -0.829 2.413</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8718 -0.4031 0.2783 -0.4205 -0.3243 0.8474 0.2513 0.8558 0.4522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0085 0.0029 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.557 1.524 3.034</vector3>
                     <vector3 dictRef="g:coupling.g">-1.626 0.544 1.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.52 0.508 1.012</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">0.6373 0.5799 0.5076 0.769 -0.4347 -0.4687 0.0511 -0.689 0.7229</matrix>
                     <vector3 dictRef="g:coupling.au">-0.348 -0.3325 0.6805</vector3>
                     <vector3 dictRef="g:coupling.mhz">-46.701 -44.617 91.318</vector3>
                     <vector3 dictRef="g:coupling.g">-16.664 -15.92 32.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.578 -14.883 30.46</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9137 0.3015 0.2724 -0.0257 0.712 -0.7017 -0.4055 0.6342 0.6583</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0462 -0.0053 0.0515</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.633 -2.826 27.459</vector3>
                     <vector3 dictRef="g:coupling.g">-8.79 -1.008 9.798</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.217 -0.943 9.159</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.722 0.0085 0.6919 -0.564 0.5864 0.5814 0.4008 0.81 -0.4281</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0698 -0.0129 0.0827</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.373 -1.725 11.098</vector3>
                     <vector3 dictRef="g:coupling.g">-3.344 -0.615 3.96</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.126 -0.575 3.702</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2485 0.9685 -0.015 -0.6094 -0.1443 0.7796 0.7529 0.2029 0.6261</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0062 0.0188</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.742 -3.303 10.045</vector3>
                     <vector3 dictRef="g:coupling.g">-2.406 -1.179 3.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.249 -1.102 3.351</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">0.9561 -0.1849 -0.2272 0.2872 0.4402 0.8507 0.0573 0.8787 -0.474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3776 -0.2172 0.5948</vector3>
                     <vector3 dictRef="g:coupling.mhz">27.323 15.716 -43.04</vector3>
                     <vector3 dictRef="g:coupling.g">9.75 5.608 -15.358</vector3>
                     <vector3 dictRef="g:coupling.ten">9.114 5.242 -14.357</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">-0.1173 0.8017 -0.5861 -0.0727 0.5816 0.8102 0.9904 0.1377 -0.0099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0125 -0.0105 0.0231</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.68 -1.414 3.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.599 -0.505 1.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.56 -0.472 1.032</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">0.059 -0.6065 0.7929 0.1817 0.7876 0.5888 0.9816 -0.1093 -0.1567</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.004 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.591 -2.118 4.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.925 -0.756 1.68</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.864 -0.706 1.571</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">0.0071 1.0 0.0031 -0.3134 -7.0E-4 0.9496 0.9496 -0.0077 0.3134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0025 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.116 -1.315 3.43</vector3>
                     <vector3 dictRef="g:coupling.g">-0.755 -0.469 1.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.706 -0.438 1.144</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">0.0996 -0.0875 0.9912 -0.2732 0.9554 0.1118 0.9568 0.2819 -0.0713</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0025 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.185 -1.315 3.5</vector3>
                     <vector3 dictRef="g:coupling.g">-0.78 -0.469 1.249</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.729 -0.439 1.168</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">-0.6738 0.7379 -0.0386 0.4389 0.4417 0.7825 -0.5945 -0.5103 0.6214</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0178 -0.0071 0.0249</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.506 -3.791 13.297</vector3>
                     <vector3 dictRef="g:coupling.g">-3.392 -1.353 4.745</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.171 -1.265 4.435</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9639 0.1669 0.2073 -0.2346 0.1651 0.958 -0.1257 0.972 -0.1983</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -0.012 0.0291</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.287 -1.612 3.899</vector3>
                     <vector3 dictRef="g:coupling.g">-0.816 -0.575 1.391</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.763 -0.538 1.301</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8339 0.0753 0.5468 -0.1695 0.9777 0.1239 -0.5253 -0.196 0.8281</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -9.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.562 -0.497 2.059</vector3>
                     <vector3 dictRef="g:coupling.g">-0.557 -0.177 0.735</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.521 -0.166 0.687</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">-0.5865 0.7545 -0.2946 0.0906 0.4226 0.9018 0.8049 0.5022 -0.3162</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -7.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.096 -0.394 1.491</vector3>
                     <vector3 dictRef="g:coupling.g">-0.391 -0.141 0.532</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.366 -0.132 0.497</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">-0.4946 0.8624 -0.1082 0.6115 0.4337 0.6617 -0.6176 -0.2611 0.7419</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0168 0.0021 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.258 0.283 1.975</vector3>
                     <vector3 dictRef="g:coupling.g">-0.806 0.101 0.705</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.753 0.094 0.659</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7128 0.4167 0.5642 -0.5937 0.7867 0.169 -0.3735 -0.4555 0.8081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0017 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.83 -0.228 1.057</vector3>
                     <vector3 dictRef="g:coupling.g">-0.296 -0.081 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.277 -0.076 0.353</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">0.9152 0.2695 0.2995 -0.3686 0.8604 0.3521 -0.1628 -0.4326 0.8868</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0013 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.374 -0.177 0.551</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.063 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.059 0.184</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9878 0.0622 -0.1429 0.0304 0.8225 0.568 0.1529 -0.5654 0.8105</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0029 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.683 -0.394 1.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.244 -0.14 0.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.228 -0.131 0.359</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">0.3936 0.919 -0.0228 0.916 -0.39 0.0943 -0.0778 0.058 0.9953</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -7.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.233 -0.095 0.328</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.034 0.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.032 0.109</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">-0.4914 0.8368 -0.2413 0.7443 0.5474 0.3826 -0.4522 -0.0084 0.8919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.887 -0.672 1.559</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.24 0.556</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.296 -0.224 0.52</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4137 0.9077 -0.0706 0.8586 -0.4148 -0.3011 0.3026 -0.0639 0.951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0011 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.301 -0.148 0.448</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.053 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.049 0.15</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9464 0.2903 -0.1417 -0.1791 0.8367 0.5176 0.2688 -0.4645 0.8438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0025 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.174 -1.35 3.523</vector3>
                     <vector3 dictRef="g:coupling.g">-0.776 -0.482 1.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.725 -0.45 1.175</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9094 -0.3881 -0.1494 0.4102 0.7776 0.4765 -0.0688 -0.4946 0.8664</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -4.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.282 -0.053 0.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.101 -0.019 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.018 0.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1672 0.9823 -0.0839 0.9766 -0.1533 0.1508 -0.1352 0.1072 0.985</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.402 -0.367 0.768</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.131 0.274</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.134 -0.122 0.256</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6741 0.7167 -0.1789 -0.6125 0.6777 0.407 0.4129 -0.1648 0.8957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.695 -0.638 1.333</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.228 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.213 0.445</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7508 -0.6396 -0.1648 0.6138 0.7678 -0.1836 0.244 0.0367 0.9691</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.428 -0.359 0.787</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.128 0.281</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.12 0.263</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">0.8522 0.3465 0.3922 -0.4915 0.2726 0.8271 -0.1796 0.8976 -0.4026</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1593 -0.0077 0.167</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.378 -1.03 22.408</vector3>
                     <vector3 dictRef="g:coupling.g">-7.628 -0.368 7.996</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.131 -0.344 7.474</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3533 0.6475 0.6752 0.0235 0.7276 -0.6856 0.9352 0.2264 0.2723</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1115 -0.103 0.2145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.964 -13.815 28.779</vector3>
                     <vector3 dictRef="g:coupling.g">-5.34 -4.93 10.269</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.991 -4.608 9.6</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0365 0.226 0.9734 0.7902 0.6028 -0.1103 -0.6117 0.7652 -0.2006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0111 -0.0054 0.0165</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.496 -0.723 2.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.534 -0.258 0.792</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.499 -0.241 0.74</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4745 0.495 0.7279 0.8797 -0.297 -0.3715 0.0323 0.8166 -0.5764</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.003 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.192 -1.625 3.818</vector3>
                     <vector3 dictRef="g:coupling.g">-0.782 -0.58 1.362</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.731 -0.542 1.273</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8681 -0.1633 0.4687 -0.4846 -0.0751 0.8715 0.1071 0.9837 0.1443</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0028 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.514 -1.505 4.019</vector3>
                     <vector3 dictRef="g:coupling.g">-0.897 -0.537 1.434</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.838 -0.502 1.341</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</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">-2.71590405e+00 -1.95809926e-01 4.62898372e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="74">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="74">27 6 6 6 6 6 7 1 1 1 6 6 7 6 1 6 6 1 1 6 9 9 9 6 9 9 9 6 1 6 6 8 6 1 1 1 6 1 1 1 8 6 1 6 1 6 1 8 6 1 1 1 1 6 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105367 0.000658126 0.001664115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000096016 -0.000020957 0.000223724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076193 0.000004097 -0.000138184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084315 -0.000031723 -0.000002045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048389 -0.000172238 0.000012827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095641 -0.000209226 0.000073524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000309117 0.000355173 -0.000170930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036359 -0.000330839 0.000030618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040201 -0.000020081 -0.000046354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005998 -0.000016440 -0.000083091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000234963 0.000023772 0.000089108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080598 0.000015536 -0.000066877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000138791 -0.000238231 0.000620889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042469 0.000103592 0.000041886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079164 0.000339761 0.000122468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201927 0.000018558 -0.000002653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001395 -0.000257870 0.000003385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004264 -0.000121770 0.000004584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076762 0.000015227 0.000020729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270887 0.000205908 -0.000098345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014208 -0.000026389 0.000069721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017535 0.000038966 0.000074546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118872 0.000056377 0.000049488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062531 -0.000388498 0.000142604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055331 0.000047190 -0.000131437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049899 0.000172695 -0.000092949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000264 0.000124872 -0.000074814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000563756 -0.001817441 0.000216434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065135 -0.000015802 0.000071931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004518215 0.000694123 -0.001892623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004756 0.000932724 0.000790881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011550 -0.000192158 0.000192363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000376631 0.000308818 0.000201528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095479 0.000092007 0.000109031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079656 0.000020723 0.000073821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014884 0.000035066 0.000163929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098445 -0.000016082 -0.000049855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006652 -0.000020652 -0.000025855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048571 -0.000066852 0.000032734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026549 -0.000136496 -0.000034935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002613891 0.000213906 -0.001198554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.158020767 0.091423340 -0.121873131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055149781 0.078243949 0.003640044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085648189 0.079203673 0.028938905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444033 -0.000717479 0.003419031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014227151 0.030512159 0.012252347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203339 0.001873826 -0.000916870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009022112 -0.007905690 -0.012965281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015572984 -0.016557724 0.008851573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001820382 -0.000698336 0.001061245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012999903 0.003597820 -0.001416003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011708250 0.009435198 -0.007031725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040530938 -0.061266452 0.021095360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052677330 0.010796021 -0.005258613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000216600 0.002988358 0.000221580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001192953 -0.004163371 0.005984121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075341853 -0.029646481 0.104632750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005305834 -0.002299333 -0.001481362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000370470 0.001263524 0.001714460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000518803 0.000067752 -0.001747654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001003855 -0.000365206 -0.000394357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000189059 0.000197985 -0.000505544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018839 -0.000519681 0.000516578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000371150 0.000631770 -0.000049570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000508039 -0.000287002 -0.000335204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015352 -0.000008710 -0.000056705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094568 0.000004294 -0.000026704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034846 0.000177678 -0.000177434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019832061 -0.025581710 -0.059091904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079041342 -0.158654099 0.015728896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002380249 0.001093109 0.004365087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115886 -0.002076788 0.000803243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159776 -0.000201277 -0.000393779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001602404 -0.000938586 -0.000490747</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.158654099</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024854240</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">2.0197</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0214</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0198</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0205</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0213</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0210</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0205</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0198</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0190</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0188</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0184</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0180</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0181</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0183</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0180</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0190</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0184</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0191</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0186</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0144</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0183</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0199</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0185</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0185</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0185</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0185</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0185</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0185</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0185</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0185</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0185</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0200</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0186</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0186</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0191</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0191</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0191</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0191</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0191</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0191</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0191</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0191</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0192</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">-3552.05550685345</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550749545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000641999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550753921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.05550754243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3552.05550754</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0192</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.529605188405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.104001692388e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.603730285731e+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=  7527202816 LenX=  7525799933 LenY=  7525108541</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">2.0192</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="74">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="74">59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">0.33991 -0.00005 0.00033 -0.00032 -0.00003 -0.00084 -0.00482 -0.00004 -0.00001 -0.00003 0.00007 0.00029 -0.01233 -0.00045 -0.00005 -0.00095 -0.00009 -0.00004 -0.00003 0.00011 0.00000 -0.00008 -0.00008 0.00014 -0.00014 -0.00000 -0.00008 0.00147 0.00000 -0.00006 -0.00039 -0.00304 -0.00105 -0.00007 0.00001 -0.00004 -0.00104 -0.00003 -0.00003 -0.00002 -0.00544 -0.02695 0.00699 0.13353 -0.01028 -0.03330 0.00032 0.21633 0.00905 -0.00016 -0.00022 0.00054 0.00029 0.00312 -0.00021 -0.00022 -0.00341 0.00329 -0.00075 0.00474 0.00089 0.00002 0.00056 0.00040 -0.00034 -0.00010 -0.00009 -0.00001 0.04595 0.00066 0.00119 -0.00003 0.00005 0.00037</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">179.79723 -0.02884 0.18802 -0.18202 -0.01895 -0.47132 -0.77805 -0.09022 -0.03009 -0.06074 0.04051 0.16299 -1.99242 -0.25421 -0.12202 -0.53277 -0.04962 -0.10033 -0.06063 0.06198 0.00667 -0.17786 -0.16342 0.08117 -0.30444 -0.00659 -0.17190 0.82768 0.00229 -0.03638 -0.22151 0.92269 -0.58901 -0.14665 0.02812 -0.09736 -0.58488 -0.07026 -0.07440 -0.04241 1.64845 -15.14848 15.61633 75.05457 -22.96906 -18.71686 0.71321 -65.57042 5.08873 -0.34711 -0.48884 1.21783 0.65915 1.75124 -0.47313 -0.49177 -1.91777 1.84693 -0.42023 2.66445 0.49884 0.04566 0.31282 0.89760 -0.18983 -0.21406 -0.19097 -0.01654 25.82837 0.37305 0.66877 -0.06359 0.11337 0.83071</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">64.15612 -0.01029 0.06709 -0.06495 -0.00676 -0.16818 -0.27763 -0.03219 -0.01074 -0.02167 0.01445 0.05816 -0.71095 -0.09071 -0.04354 -0.19011 -0.01770 -0.03580 -0.02163 0.02211 0.00238 -0.06346 -0.05831 0.02896 -0.10863 -0.00235 -0.06134 0.29534 0.00082 -0.01298 -0.07904 0.32924 -0.21017 -0.05233 0.01003 -0.03474 -0.20870 -0.02507 -0.02655 -0.01513 0.58821 -5.40535 5.57230 26.78134 -8.19593 -6.67864 0.25449 -23.39716 1.81579 -0.12386 -0.17443 0.43455 0.23520 0.62489 -0.16882 -0.17547 -0.68431 0.65903 -0.14995 0.95074 0.17800 0.01629 0.11162 0.32029 -0.06773 -0.07638 -0.06814 -0.00590 9.21620 0.13311 0.23864 -0.02269 0.04045 0.29642</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">59.97390 -0.00962 0.06272 -0.06072 -0.00632 -0.15721 -0.25953 -0.03009 -0.01004 -0.02026 0.01351 0.05437 -0.66460 -0.08479 -0.04070 -0.17771 -0.01655 -0.03347 -0.02022 0.02067 0.00222 -0.05933 -0.05451 0.02707 -0.10155 -0.00220 -0.05734 0.27609 0.00076 -0.01213 -0.07389 0.30778 -0.19647 -0.04892 0.00938 -0.03248 -0.19510 -0.02344 -0.02482 -0.01415 0.54986 -5.05299 5.20905 25.03551 -7.66165 -6.24327 0.23790 -21.87194 1.69742 -0.11578 -0.16306 0.40622 0.21987 0.58415 -0.15782 -0.16404 -0.63970 0.61607 -0.14018 0.88877 0.16639 0.01523 0.10435 0.29941 -0.06332 -0.07140 -0.06370 -0.00552 8.61542 0.12444 0.22308 -0.02121 0.03782 0.27709</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="74">-1.389437 0.012885 0.003434 0.002678 -0.000522 -0.001774 0.002968 0.002996 -0.000610 -0.006639 0.012969 0.003100 -0.000395 0.002906 0.002987 -0.001059 -0.000800 -0.006394 -0.000612 0.000828 0.000997 0.000578 0.000484 0.000816 0.000425 0.000345 0.000454 0.006878 0.003376 0.007642 0.008563 0.009156 0.001026 0.001034 -0.000343 0.000440 0.001020 -0.000058 0.001395 0.000313 0.007525 -0.002279 0.003135 -0.283465 -0.027049 -0.001407 0.009318 -0.513016 0.020056 0.007812 0.009066 0.004492 -0.004492 0.004489 -0.000414 0.000108 -0.002996 -0.009432 -0.000817 -0.007276 -0.004455 0.000016 -0.004688 -0.002626 -0.001622 -0.000742 -0.000139 -0.000829 -0.032776 0.007445 -0.002231 -0.001625 -0.001618 -0.001653</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="74">-1.635155 -0.005304 -0.002305 0.001011 0.001380 0.008294 0.001805 -0.001597 0.001756 0.010244 -0.005271 -0.002488 0.001539 0.001511 -0.001598 0.008813 0.001488 0.011155 0.001886 -0.000005 -0.000286 -0.000067 -0.000120 0.000023 0.000100 0.000354 -0.000010 -0.008371 -0.002941 -0.001926 -0.003159 -0.031236 -0.000374 -0.000456 0.001199 0.000990 -0.001359 0.000210 -0.001160 0.000149 -0.030494 -0.002375 -0.006554 0.096350 0.002443 0.010064 -0.007401 0.529455 -0.009538 -0.004593 -0.005076 -0.001928 0.006283 0.003590 -0.000509 0.000520 -0.002599 0.004802 -0.002527 -0.002395 0.001533 -0.001394 0.000782 0.000375 -0.001020 -0.000945 -0.002047 -0.000979 0.049316 -0.001061 0.004070 0.002126 0.002908 0.002821</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="74">3.024592 -0.007581 -0.001129 -0.003689 -0.000858 -0.006520 -0.004773 -0.001399 -0.001146 -0.003604 -0.007698 -0.000612 -0.001144 -0.004417 -0.001389 -0.007753 -0.000688 -0.004761 -0.001274 -0.000823 -0.000711 -0.000511 -0.000364 -0.000839 -0.000526 -0.000699 -0.000444 0.001493 -0.000435 -0.005716 -0.005404 0.022081 -0.000652 -0.000578 -0.000856 -0.001431 0.000339 -0.000152 -0.000235 -0.000462 0.022970 0.004654 0.003419 0.187115 0.024606 -0.008657 -0.001917 -0.016439 -0.010518 -0.003218 -0.003989 -0.002563 -0.001790 -0.008079 0.000923 -0.000628 0.005595 0.004630 0.003344 0.009672 0.002921 0.001378 0.003906 0.002251 0.002642 0.001687 0.002186 0.001808 -0.016540 -0.006383 -0.001839 -0.000501 -0.001291 -0.001168</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="74">0.075201 0.006155 0.002437 0.002706 0.003132 0.007298 0.018752 0.000945 0.001901 0.002181 -0.006330 -0.002451 -0.014680 -0.002584 -0.001002 -0.007537 -0.003145 -0.002603 -0.001897 0.001261 0.000856 0.000900 0.000730 -0.001260 -0.000801 -0.001024 -0.000820 0.000702 0.000392 0.007416 -0.006575 -0.003995 0.002321 0.001923 0.002596 0.003124 -0.002321 -0.002530 -0.001794 -0.003686 0.002561 0.002955 0.006240 -0.241062 -0.036776 -0.010577 0.009593 -0.230545 0.006675 0.002011 -0.001448 0.003160 0.004335 -0.010399 0.000755 0.001949 0.010147 0.002909 0.000119 -0.002937 -0.000908 0.000571 -0.000808 -0.004291 -0.000063 -0.000345 -0.000066 0.000134 -0.000643 0.002601 -0.001351 0.000157 0.000677 -0.000802</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="74">-0.358957 -0.000435 -0.000662 -0.000208 -0.001457 -0.001899 -0.003342 -0.000311 -0.000602 -0.001267 0.001015 -0.000231 0.000031 0.000724 -0.000036 0.000449 -0.000799 -0.000551 -0.000130 -0.000270 -0.000159 -0.000092 -0.000346 0.000054 -0.000074 -0.000009 -0.000242 0.004161 0.002387 0.001944 0.004329 0.005736 0.001030 0.001151 0.001123 0.000509 0.001702 0.001621 0.001631 0.001534 0.003083 0.005667 -0.004782 0.251911 -0.026131 -0.033261 0.006015 0.192749 -0.000214 -0.003360 0.003680 0.000842 -0.003944 0.000874 -0.001751 -0.000148 -0.004920 -0.003549 -0.002105 0.003876 -0.000409 -0.002281 0.002399 0.002422 0.000239 -0.001159 0.002227 0.000466 -0.002259 0.003167 0.000538 -0.000467 -0.000358 -0.000180</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="74">0.263213 0.000833 0.000164 -0.000802 -0.001088 -0.002126 0.000122 0.000015 -0.000748 -0.003590 -0.001021 0.000194 -0.000579 -0.000408 0.000046 -0.000967 0.000518 0.000440 0.000041 -0.000154 -0.000079 -0.000057 -0.000214 -0.000048 -0.000072 0.000051 0.000079 0.000448 0.000383 0.002285 -0.000926 -0.012441 0.001240 0.001017 0.001761 0.001147 -0.001118 -0.001822 -0.000815 -0.002043 0.014879 -0.010401 0.008567 -0.537022 0.023417 0.007505 0.005839 -0.643209 0.000448 -0.000380 -0.000326 0.001073 -0.002327 -0.003491 -0.001458 -0.000340 -0.002463 -0.014037 -0.000890 -0.011296 -0.004698 -0.000632 -0.005115 -0.005045 -0.000040 0.000220 -0.000539 0.000380 -0.034622 -0.000776 -0.002738 -0.001902 -0.000558 -0.001752</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">-0.335 0.939 -0.078 0.9389 0.3396 0.0562 -0.0792 0.0544 0.9954</matrix>
                     <vector3 dictRef="g:coupling.au">-1.6839 -1.3837 3.0676</vector3>
                     <vector3 dictRef="g:coupling.mhz">-212.636 -174.734 387.37</vector3>
                     <vector3 dictRef="g:coupling.g">-75.874 -62.349 138.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-70.928 -58.285 129.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1901 -0.6003 0.7769 -0.2229 0.7443 0.6296 0.9561 0.2928 -0.0077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0064 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.118 -0.864 1.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.399 -0.308 0.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.373 -0.288 0.661</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">-0.3516 0.9188 -0.1793 0.0332 0.2036 0.9785 0.9355 0.3381 -0.1022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0011 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.439 -0.15 0.589</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.054 0.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.05 0.196</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">-0.0472 0.1887 0.9809 -0.6009 0.7791 -0.1788 0.7979 0.5978 -0.0767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -9.0E-4 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.514 -0.12 0.634</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.043 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.04 0.212</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8109 -0.5062 0.2938 -0.0561 0.4324 0.8999 0.5826 0.7462 -0.3222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0013 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.403 -0.173 0.576</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.062 0.206</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.058 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.408 -0.0672 0.9105 0.7857 -0.482 -0.3877 0.4649 0.8736 -0.1438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0053 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.968 -0.713 1.681</vector3>
                     <vector3 dictRef="g:coupling.g">-0.345 -0.254 0.6</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.323 -0.238 0.561</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6909 0.6953 -0.198 -0.0748 0.2037 0.9762 0.7191 0.6892 -0.0888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0169 -0.0045 0.0214</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.65 -0.173 0.824</vector3>
                     <vector3 dictRef="g:coupling.g">-0.232 -0.062 0.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.058 0.275</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2018 0.9602 -0.193 0.0258 0.2022 0.979 0.9791 0.1926 -0.0656</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.96 -0.749 1.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.342 -0.267 0.61</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.25 0.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.843 -0.377 0.3837 -0.2421 0.3709 0.8965 0.4803 0.8487 -0.2214</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.925 -0.69 1.615</vector3>
                     <vector3 dictRef="g:coupling.g">-0.33 -0.246 0.576</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.309 -0.23 0.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9583 -0.0626 0.2789 -0.2531 0.2676 0.9297 0.1328 0.9615 -0.2406</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0043 0.0114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.815 -2.29 6.106</vector3>
                     <vector3 dictRef="g:coupling.g">-1.361 -0.817 2.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.273 -0.764 2.037</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1258 0.5533 0.8234 0.2779 0.7771 -0.5646 0.9523 -0.2999 0.056</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0068 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.104 -0.912 2.016</vector3>
                     <vector3 dictRef="g:coupling.g">-0.394 -0.325 0.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.368 -0.304 0.672</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">0.3509 0.9357 -0.036 0.0698 0.0122 0.9975 0.9338 -0.3525 -0.061</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -6.0E-4 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.458 -0.084 0.542</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.03 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.028 0.181</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">0.7294 0.6835 0.0287 -0.0394 1.0E-4 0.9992 -0.683 0.7299 -0.027</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0142 -0.0011 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.546 -0.044 0.59</vector3>
                     <vector3 dictRef="g:coupling.g">-0.195 -0.016 0.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.015 0.197</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0869 0.0303 0.9958 0.6043 0.7963 0.0285 0.792 -0.6042 0.0875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -5.0E-4 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.603 -0.062 0.665</vector3>
                     <vector3 dictRef="g:coupling.g">-0.215 -0.022 0.237</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.201 -0.021 0.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2031 0.9751 -0.0893 0.0277 0.0854 0.996 0.9788 -0.2047 -0.0097</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.966 -0.739 1.706</vector3>
                     <vector3 dictRef="g:coupling.g">-0.345 -0.264 0.609</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.247 0.569</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0031 0.0567 0.9984 0.8802 0.4741 -0.0242 -0.4747 0.8787 -0.0514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0051 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.048 -0.689 1.737</vector3>
                     <vector3 dictRef="g:coupling.g">-0.374 -0.246 0.62</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.35 -0.23 0.579</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">0.8206 0.5497 0.1564 -0.0197 -0.2463 0.969 -0.5712 0.7982 0.1912</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -8.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.108 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.038 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.036 0.173</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">0.9656 0.1339 0.223 -0.2163 -0.0627 0.9743 -0.1445 0.989 0.0315</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0047 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.672 -2.49 6.162</vector3>
                     <vector3 dictRef="g:coupling.g">-1.31 -0.889 2.199</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.225 -0.831 2.056</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8565 0.4557 0.2424 -0.2026 -0.1351 0.9699 -0.4747 0.8798 0.0234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.885 -0.668 1.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.238 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.223 0.518</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5705 0.7065 -0.4189 -0.1597 0.4048 0.9003 0.8057 0.5805 -0.1181</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.125 -0.113 0.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.04 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.038 0.08</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">0.1117 -0.0401 0.9929 -0.4394 0.8942 0.0855 0.8913 0.4458 -0.0823</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.365 -0.359 0.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.128 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.12 0.241</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5768 0.8161 -0.0343 0.031 0.0638 0.9975 0.8163 0.5743 -0.0621</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.26 0.612</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.093 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.087 0.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.574 0.8127 -0.1003 0.1658 0.2353 0.9577 0.8019 0.5331 -0.2698</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.306 -0.239 0.545</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.085 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.08 0.182</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5847 0.8025 0.1189 -0.0927 -0.0796 0.9925 0.8059 -0.5914 0.0278</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.113 0.234</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.04 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.038 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4813 0.5818 0.6556 -0.4105 -0.5113 0.7551 0.7745 -0.6325 -0.0073</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.323 -0.22 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.078 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.073 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3771 -0.3993 0.8357 0.6005 0.5815 0.5489 -0.7051 0.7088 0.0205</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.329 0.69</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.117 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 -0.11 0.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5956 0.6956 0.4017 -0.1305 -0.4097 0.9029 0.7926 -0.5902 -0.1532</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.335 -0.223 0.558</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.08 0.199</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.074 0.186</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0379 0.9989 -0.0292 -0.4784 0.0075 0.8781 0.8773 0.0473 0.4776</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0084 -8.0E-4 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.129 -0.103 1.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.403 -0.037 0.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.376 -0.034 0.411</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0084 0.9901 -0.1399 -0.4397 0.122 0.8898 0.8981 0.069 0.4344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0016 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.6 -0.833 2.433</vector3>
                     <vector3 dictRef="g:coupling.g">-0.571 -0.297 0.868</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.534 -0.278 0.812</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2279 -0.6452 0.7293 -0.451 0.5938 0.6663 0.8629 0.4808 0.1556</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.005 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.957 -0.67 1.627</vector3>
                     <vector3 dictRef="g:coupling.g">-0.341 -0.239 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.319 -0.224 0.543</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4195 -0.5116 0.7499 0.17 0.7672 0.6185 0.8917 -0.3869 0.2349</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0054 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.965 -0.72 1.685</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.257 0.601</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.24 0.562</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0623 0.9758 0.2095 0.9385 0.0142 -0.345 0.3396 -0.2181 0.9149</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0342 0.007 0.0272</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.472 -0.506 -1.966</vector3>
                     <vector3 dictRef="g:coupling.g">0.882 -0.18 -0.702</vector3>
                     <vector3 dictRef="g:coupling.ten">0.825 -0.169 -0.656</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">-0.4767 0.8151 -0.3291 -0.487 0.0667 0.8708 0.7318 0.5754 0.3652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0011 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.3 -0.152 0.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.054 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.051 0.151</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">-0.4639 0.8463 -0.2619 -0.4715 0.0144 0.8817 0.75 0.5325 0.3924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0012 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.973 -0.628 1.602</vector3>
                     <vector3 dictRef="g:coupling.g">-0.347 -0.224 0.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.325 -0.21 0.534</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">0.727 -0.6492 0.2238 -0.4212 -0.1641 0.892 0.5423 0.7427 0.3927</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0017 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.235 -0.912 2.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.326 0.766</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.412 -0.304 0.716</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">-0.6284 0.6732 -0.3898 -0.4263 0.1211 0.8964 0.6506 0.7295 0.2109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0015 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.382 -0.81 2.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.289 0.782</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.27 0.731</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">0.5117 0.8587 0.0286 -0.4598 0.2456 0.8534 0.7258 -0.4498 0.5205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -9.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.373 -0.121 0.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.043 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.124 -0.04 0.165</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">0.7011 0.7098 0.0677 -0.4001 0.3131 0.8613 -0.5902 0.631 -0.5036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0016 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.314 -0.836 2.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.469 -0.298 0.767</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.438 -0.279 0.717</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">0.4659 0.8846 -0.021 -0.3998 0.2317 0.8868 0.7894 -0.4048 0.4616</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0012 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.113 -0.631 1.744</vector3>
                     <vector3 dictRef="g:coupling.g">-0.397 -0.225 0.622</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.371 -0.211 0.582</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">0.6454 0.7439 0.1731 -0.422 0.1583 0.8927 -0.6367 0.6492 -0.4161</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0015 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.88 -0.827 2.707</vector3>
                     <vector3 dictRef="g:coupling.g">-0.671 -0.295 0.966</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.627 -0.276 0.903</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">-0.0408 0.9677 -0.2487 0.983 -0.0057 -0.1836 0.1791 0.2519 0.951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0344 0.0069 0.0275</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.491 -0.502 -1.989</vector3>
                     <vector3 dictRef="g:coupling.g">0.889 -0.179 -0.71</vector3>
                     <vector3 dictRef="g:coupling.ten">0.831 -0.167 -0.664</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.4814 0.6785 0.5549 0.8516 0.5119 0.1129 0.2074 -0.5269 0.8242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 2.0E-4 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.742 0.033 1.708</vector3>
                     <vector3 dictRef="g:coupling.g">-0.621 0.012 0.61</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.581 0.011 0.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3981 0.7862 -0.4726 0.842 0.5176 0.1518 -0.364 0.3375 0.8681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 0.0061 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.93 3.259 4.671</vector3>
                     <vector3 dictRef="g:coupling.g">-2.83 1.163 1.667</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.645 1.087 1.558</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">0.65 0.6794 0.3405 0.6948 -0.3496 -0.6285 0.308 -0.6451 0.6993</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4035 -0.3901 0.7935</vector3>
                     <vector3 dictRef="g:coupling.mhz">-54.139 -52.342 106.481</vector3>
                     <vector3 dictRef="g:coupling.g">-19.318 -18.677 37.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.059 -17.459 35.518</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8512 0.5076 0.1333 0.2778 -0.6512 0.7062 -0.4453 0.5641 0.6953</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0531 -0.0073 0.0603</vector3>
                     <vector3 dictRef="g:coupling.mhz">-28.318 -3.876 32.194</vector3>
                     <vector3 dictRef="g:coupling.g">-10.104 -1.383 11.488</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.446 -1.293 10.739</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6719 0.032 0.7399 0.3204 0.8882 -0.3294 0.6677 -0.4584 -0.5865</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0385 0.0035 0.0351</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.171 0.465 4.706</vector3>
                     <vector3 dictRef="g:coupling.g">-1.845 0.166 1.679</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.725 0.155 1.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3049 0.8984 -0.3161 -0.4812 0.1411 0.8652 0.8219 0.4159 0.3893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 -0.0043 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.782 -2.3 9.082</vector3>
                     <vector3 dictRef="g:coupling.g">-2.42 -0.821 3.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.262 -0.767 3.029</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">0.9546 0.0263 -0.2969 0.2279 0.5776 0.7839 -0.1921 0.8159 -0.5454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5793 -0.4344 1.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">41.918 31.431 -73.349</vector3>
                     <vector3 dictRef="g:coupling.g">14.957 11.215 -26.173</vector3>
                     <vector3 dictRef="g:coupling.ten">13.982 10.484 -24.467</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">-0.1794 0.825 -0.536 -0.1097 0.5246 0.8442 0.9776 0.2102 -0.0036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0102 0.0215</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.514 -1.37 2.884</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 -0.489 1.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 -0.457 0.962</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">-0.1979 0.9647 -0.1735 0.2304 0.2178 0.9484 0.9528 0.1477 -0.2653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0041 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.634 -2.199 4.834</vector3>
                     <vector3 dictRef="g:coupling.g">-0.94 -0.785 1.725</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.879 -0.734 1.612</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">0.1391 0.978 -0.1554 -0.2318 0.1847 0.9551 0.9628 -0.0968 0.2524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0049 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.791 -2.639 5.429</vector3>
                     <vector3 dictRef="g:coupling.g">-0.996 -0.942 1.937</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.931 -0.88 1.811</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">-0.2454 0.7865 -0.5668 -0.3272 0.4831 0.8121 0.9125 0.3848 0.1387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0023 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.968 -1.208 3.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.702 -0.431 1.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.656 -0.403 1.059</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">0.8499 -0.181 0.4948 -0.3716 0.4599 0.8065 0.3736 0.8693 -0.3237</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0013 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.115 -0.694 4.808</vector3>
                     <vector3 dictRef="g:coupling.g">-1.468 -0.248 1.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.373 -0.231 1.604</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2726 0.4412 0.855 0.652 0.5688 -0.5013 0.7075 -0.6942 0.1326</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0053 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.288 -0.705 1.993</vector3>
                     <vector3 dictRef="g:coupling.g">-0.46 -0.252 0.711</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.43 -0.235 0.665</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6621 0.3744 0.6492 -0.5623 0.8209 0.1 -0.4955 -0.4312 0.754</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0012 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.909 -0.642 1.551</vector3>
                     <vector3 dictRef="g:coupling.g">-0.324 -0.229 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.214 0.517</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">0.7312 -0.6721 -0.1169 0.1664 0.0095 0.986 0.6616 0.7404 -0.1188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -7.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.886 -0.35 1.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.125 0.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.117 0.412</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">0.7282 -0.6777 0.1022 0.3881 0.5307 0.7535 -0.5649 -0.509 0.6495</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0131 0.0013 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.762 0.178 1.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.629 0.063 0.565</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.588 0.059 0.528</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9028 0.1859 0.3879 -0.4008 0.6907 0.6018 0.156 0.6988 -0.6981</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.0091 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.39 -1.223 2.613</vector3>
                     <vector3 dictRef="g:coupling.g">-0.496 -0.437 0.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.464 -0.408 0.872</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">0.162 0.9665 0.199 0.9116 -0.2238 0.3448 -0.3778 -0.1256 0.9173</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0016 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.22 0.581</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.079 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.074 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.396 0.8231 0.4071 0.8979 -0.2541 -0.3595 0.1924 -0.5079 0.8397</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.008 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.261 -1.073 2.334</vector3>
                     <vector3 dictRef="g:coupling.g">-0.45 -0.383 0.833</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 -0.358 0.779</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">0.9251 0.3014 0.2309 -0.3788 0.6928 0.6136 0.025 -0.6551 0.7551</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0021 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.651 -0.286 0.937</vector3>
                     <vector3 dictRef="g:coupling.g">-0.232 -0.102 0.334</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.095 0.313</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">0.772 -0.4115 0.4845 0.2365 0.8934 0.382 -0.59 -0.1803 0.787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.918 -0.808 1.725</vector3>
                     <vector3 dictRef="g:coupling.g">-0.327 -0.288 0.616</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.306 -0.269 0.575</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9363 -0.1433 -0.3206 0.2984 0.8061 0.5111 0.1852 -0.5742 0.7975</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0028 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.723 -0.37 1.093</vector3>
                     <vector3 dictRef="g:coupling.g">-0.258 -0.132 0.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.241 -0.124 0.365</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="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 0.6568 0.1908 -0.5605 0.4141 0.7172 0.392 -0.6302 0.6702</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0026 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.125 -1.363 4.488</vector3>
                     <vector3 dictRef="g:coupling.g">-1.115 -0.486 1.601</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.042 -0.455 1.497</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9937 0.0977 -0.0546 -0.0969 0.9951 0.0173 0.0561 -0.0119 0.9984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.136 0.356</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.049 0.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.045 0.119</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8039 0.5311 0.2677 -0.4603 0.8406 -0.2854 -0.3766 0.1062 0.9203</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.723 -0.443 1.167</vector3>
                     <vector3 dictRef="g:coupling.g">-0.258 -0.158 0.416</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.241 -0.148 0.389</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2245 0.9464 0.2322 0.8285 0.3109 -0.4658 0.513 -0.0878 0.8539</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0014 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 -0.756 1.91</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.27 0.681</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.252 0.637</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4178 0.9071 -0.0523 0.8924 0.3988 -0.2111 0.1706 0.1349 0.9761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.567 -0.469 1.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.202 -0.167 0.37</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.189 -0.157 0.346</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">0.8015 0.2335 0.5505 -0.598 0.3178 0.7359 0.0031 0.919 -0.3943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0345 -0.0297 0.0642</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.632 -3.979 8.611</vector3>
                     <vector3 dictRef="g:coupling.g">-1.653 -1.42 3.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.545 -1.327 2.872</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2403 0.2156 0.9465 -0.1853 0.9469 -0.2628 0.9529 0.2385 0.1875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0014 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.988 -0.182 1.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.353 -0.065 0.417</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.33 -0.061 0.39</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.018 0.362 0.932 0.9823 0.1805 -0.0511 -0.1867 0.9146 -0.3588</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0025 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.391 -0.336 0.727</vector3>
                     <vector3 dictRef="g:coupling.g">-0.139 -0.12 0.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.13 -0.112 0.243</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7787 0.2417 0.579 -0.623 0.4077 0.6676 0.0747 0.8805 -0.4681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0012 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.026 -0.655 1.681</vector3>
                     <vector3 dictRef="g:coupling.g">-0.366 -0.234 0.6</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.342 -0.218 0.561</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8755 -0.0682 0.4783 -0.4589 0.1923 0.8674 0.1511 0.979 -0.1371</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0012 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.996 -0.654 1.649</vector3>
                     <vector3 dictRef="g:coupling.g">-0.355 -0.233 0.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.332 -0.218 0.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</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">PT720694.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-11-12T01:13:37.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C32H30CoF6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">633.2776192000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h4-12H,3H2,1-2H3;1-6H;3H,1-2H3;/q;2*-2;+4/rC17H13CoF6N2O2.C15H17O/c1-10-7-11(2)28-18(27-10)25-5-3-12(16(19,20)21)8-14(25)15-9-13(17(22,23)24)4-6-26(15)18;1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14/h3-9H,1-2H3;4-12H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-1.2884,.0145,-.5208;1.3963,.8037,-.3551;2.5297,1.6098,-.3045;2.3699,2.9809,-.468;1.0994,3.5126,-.6726;.0194,2.6407,-.7084;.1736,1.3253,-.5564;3.5167,1.1794,-.1418;.9393,4.5837,-.8033;-1.0041,2.9896,-.8555;1.4074,-.6679,-.1989;2.5438,-1.4262,.0524;.1945,-1.2428,-.3218;2.4039,-2.8072,.1775;3.5213,-.9543,.1523;.0634,-2.5635,-.2119;1.1518,-3.392,.041;-.9472,-2.9572,-.3332;1.0059,-4.4684,.1275;3.5629,3.9103,-.4317;4.7021,3.2595,-.1991;3.4231,4.8335,.5231;3.6986,4.5588,-1.5915;3.6273,-3.6419,.4844;4.0401,-3.4367,1.7389;3.3928,-4.9453,.3465;4.6427,-3.3249,-.3227;-4.4458,-.0744,-1.2128;-5.5083,-.1016,-1.4523;-3.7712,-1.2931,-1.0554;-3.8361,1.181,-1.0421;-2.6088,1.3548,-.7652;-4.5158,-2.5889,-1.1805;-5.5194,-2.4573,-1.6031;-3.9382,-3.2922,-1.7978;-4.609,-3.0317,-.1751;-4.6503,2.4346,-1.177;-4.2296,3.0544,-1.984;-5.7063,2.2292,-1.3895;-4.5701,3.0147,-.2448;-2.5368,-1.3992,-.7587;-3.8858,-.2926,2.3349;-3.5131,-.4012,1.3088;-3.0666,.7783,2.97;-3.4857,1.3959,3.7699;-1.6971,.9792,2.6269;-1.121,1.6766,3.2679;-1.1208,.4127,1.6891;-5.3717,.0583,2.301;-5.7738,.2077,3.3152;-5.5361,.9843,1.729;-5.9461,-.7478,1.8197;-2.5145,-2.3328,1.3858;-5.1793,-2.639,4.6402;-5.5737,-2.7795,5.6511;-5.6467,-3.2092,3.8325;-4.1528,-1.8124,4.3956;-3.5195,-1.0009,5.4739;-4.2906,-.3827,6.469;-2.1263,-.8287,5.4996;-3.6848,.3815,7.4655;-5.3783,-.4861,6.4485;-1.5204,-.0689,6.4987;-1.5128,-1.2996,4.7269;-2.2983,.5411,7.4838;-4.3014,.8633,8.2282;-.4343,.0498,6.5059;-1.8252,1.1442,8.2624;-3.6044,-1.6417,3.0177;-2.8733,-2.5767,2.3916;-2.4622,-3.9133,2.9217;-2.7612,-4.0676,3.9677;-2.9017,-4.7236,2.3164;-1.3681,-4.029,2.8485;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1</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="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 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:  "CoII_acac_ald_alk_iso_prod.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="79">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 R76 R77 R78 R79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 41 42 42 42 42 44 44 46 46 49 49 49 53 54 54 54 57 57 58 58 59 59 60 60 61 61 63 63 65 69 70 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">7 13 32 41 48 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 53 43 44 49 69 45 46 47 48 50 51 52 70 55 56 57 58 69 59 60 61 62 63 64 65 66 65 67 68 70 71 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="79">1.9638 1.9543 1.8973 1.901 2.2517 1.3917 1.3445 1.4799 1.3901 1.089 1.3924 1.5127 1.3885 1.0908 1.3331 1.0912 1.3891 1.3479 1.3937 1.09 1.3317 1.3887 1.5125 1.3911 1.0913 1.0896 1.3325 1.3356 1.3357 1.3365 1.3315 1.3352 1.0895 1.4019 1.406 1.4997 1.274 1.2701 1.5009 1.0968 1.0997 1.1026 1.1011 1.0966 1.1008 2.3391 1.097 1.4904 1.5272 1.5381 1.0941 1.426 1.1086 1.238 1.1012 1.1008 1.1006 1.0954 1.0942 1.0935 1.3405 1.4908 1.4928 1.4025 1.4041 1.3942 1.0928 1.3938 1.0932 1.3959 1.0927 1.3955 1.0926 1.0926 1.3419 1.4955 1.0988 1.1028 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="137">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">7 7 7 13 13 32 32 41 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 30 43 43 43 44 44 49 42 42 45 44 44 47 1 42 42 42 50 50 51 41 55 55 56 54 54 58 57 57 59 58 58 61 58 58 63 59 59 65 60 60 65 61 61 63 42 42 57 53 53 69 70 70 70 72 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 41 41 42 42 42 42 42 42 44 44 44 46 46 46 48 49 49 49 49 49 49 53 54 54 54 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 63 63 63 65 65 65 69 69 69 70 70 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">13 32 48 41 48 41 48 48 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 53 53 44 49 69 49 69 69 45 46 46 47 48 48 46 50 51 52 51 52 52 70 56 57 57 58 69 69 59 60 60 61 62 62 63 64 64 65 66 66 65 67 67 63 68 68 57 70 70 69 71 71 72 73 74 73 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="137">82.3242 92.5377 81.0494 91.8656 87.5583 92.9898 93.0568 107.6504 121.4215 124.4741 114.1044 118.259 120.9699 120.7711 119.9219 120.8327 119.2451 118.2761 121.7689 119.955 121.7836 122.1536 116.0617 114.5415 125.0668 120.3372 124.6117 114.0637 121.3246 118.357 120.9232 120.7196 114.686 124.8734 120.2672 119.9372 118.9355 121.1197 121.9132 116.0859 122.0009 118.1976 121.9373 119.865 112.2336 111.0594 110.9533 107.5942 107.5685 107.2061 110.827 112.1333 111.1904 107.5686 107.2194 107.6829 118.1848 118.1577 123.6328 120.1864 124.3912 115.3773 124.5913 119.9726 115.4349 127.1526 112.5104 109.791 108.2356 109.9393 108.7921 107.4214 109.1925 112.5431 108.9377 109.3462 107.2284 109.4497 127.124 100.1243 104.8333 106.4357 109.4223 105.4408 112.2865 109.9067 112.9179 120.4369 121.7765 117.6622 116.6519 124.3881 118.9464 142.1646 111.4696 110.4901 110.4398 108.0548 108.1562 108.1184 158.0648 117.4785 121.5794 120.938 121.9429 121.3486 116.6988 121.3062 120.0997 118.5897 120.6539 119.4838 119.8504 120.7484 119.4134 119.838 120.2394 119.6988 120.0595 120.1336 119.7371 120.129 119.633 120.1716 120.1948 116.2884 120.2463 123.4439 116.8548 115.7509 127.38 112.84 110.6445 110.0597 108.1131 108.5773 106.3682</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A138 A139 A140 A141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">7 13 7 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">41 32 41 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">13 7 13 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">174.1899</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.8619</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">188.8859</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.5801</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="192">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="192">13 13 32 32 48 48 7 7 41 41 48 48 7 41 48 13 13 32 32 48 48 7 13 32 41 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 28 33 33 28 37 28 28 28 32 32 32 1 30 43 43 49 49 69 69 43 43 43 44 44 44 69 69 69 43 43 44 44 49 49 42 42 45 45 44 47 41 41 55 55 56 56 54 54 69 69 54 54 58 58 57 57 60 60 57 57 59 59 58 58 62 62 58 58 64 64 59 59 66 66 60 60 67 67 42 42 57 57 53 53 53 69 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="192">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 41 41 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 46 46 53 53 54 54 54 54 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 69 69 69 69 70 70 70 70 70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="192">7 7 7 7 7 7 13 13 13 13 13 13 32 32 32 41 41 41 41 41 41 48 48 48 48 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 41 41 32 32 37 37 37 37 37 37 53 53 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 69 69 69 69 69 69 46 46 46 46 48 48 70 70 57 57 57 57 58 58 58 58 69 69 69 69 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 65 65 65 65 65 65 65 65 70 70 70 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="192">2 6 2 6 2 6 11 16 11 16 11 16 31 31 31 30 53 30 53 30 53 46 46 46 46 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 53 1 53 1 1 38 39 40 38 39 40 70 70 45 46 45 46 45 46 50 51 52 50 51 52 50 51 52 57 70 57 70 57 70 47 48 47 48 1 1 69 71 58 69 58 69 59 60 59 60 42 70 42 70 61 62 61 62 63 64 63 64 65 66 65 66 65 67 65 67 63 68 63 68 61 68 61 68 53 71 53 71 72 73 74 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="192">-3.9202 178.7701 177.4997 0.1899 84.8025 -92.5072 4.9329 -179.8639 176.047 -8.7498 -76.3598 98.8434 168.4043 -2.5617 -110.4308 -174.1835 68.3439 3.6194 -113.8532 97.786 -19.6866 107.0542 -170.3357 14.9638 -79.1538 0.0135 -179.9542 179.9978 0.03 -177.7085 -0.2597 2.3057 179.7545 1.767 -178.2299 -178.2477 1.7554 0.1513 -179.6323 -179.8809 0.3355 -0.0766 179.9305 179.7104 -0.2824 -1.6004 -122.0862 118.7783 178.6145 58.1287 -61.0068 -0.1715 179.4251 179.8215 -0.5819 177.5053 0.341 -2.1145 -179.2789 179.9431 0.1068 -0.0602 -179.8965 -4.9937 179.5623 175.0093 -0.4348 0.4679 -178.5377 -179.6954 1.2989 -174.4308 5.6571 0.5223 -179.3898 -0.3883 179.6819 178.5951 -1.3346 70.6631 -169.114 -48.4918 -108.3304 11.8925 132.5148 -0.1086 179.8227 179.7984 -0.2704 -1.6045 -179.0486 176.5499 -0.8941 -179.8095 0.6198 2.0356 -177.5351 12.2547 135.0373 -107.9893 -170.0796 -47.2969 69.6764 -2.5131 112.8614 179.9321 -64.6934 0.3731 179.9614 -120.4823 1.1376 122.7104 59.909 -178.4711 -56.8983 106.223 -26.739 151.4712 -32.679 31.7627 -152.3876 -94.8223 81.0275 -178.1454 -57.9799 61.595 -60.1925 59.9729 179.5479 64.7528 -175.0818 -55.5068 -173.6183 8.0068 72.0378 -106.3371 -54.1907 127.4344 -169.7935 8.8461 6.1666 -175.1938 52.76 -128.6294 -34.5365 146.7354 -2.1895 178.9842 178.5616 -0.2648 -40.2285 140.5449 138.6496 -40.577 109.1637 -72.5188 -69.7215 108.596 -179.5188 -0.7748 -0.2809 178.4632 179.7753 -0.3869 0.5279 -179.6343 0.0259 179.4796 -178.7136 0.7401 -0.5201 179.6719 179.6428 -0.1652 -0.0097 179.7041 -179.4614 0.2524 0.2549 -179.4588 -179.9379 0.3484 -0.9995 177.5588 -179.2533 -0.695 174.2376 -64.4852 52.7839 -4.3343 116.9428 -125.788</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="192">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="216">0.00025 0.00057 0.00097 0.00102 0.00123 0.00154 0.00170 0.00215 0.00310 0.00371 0.00408 0.00489 0.00591 0.00658 0.00660 0.00705 0.00895 0.01048 0.01135 0.01194 0.01329 0.01405 0.01462 0.01583 0.01622 0.01661 0.01681 0.01714 0.01829 0.01848 0.01859 0.01895 0.01939 0.02011 0.02043 0.02104 0.02214 0.02291 0.02429 0.02443 0.02478 0.02512 0.02519 0.02618 0.02638 0.02669 0.02696 0.02759 0.02875 0.02925 0.02992 0.03070 0.03105 0.03126 0.03143 0.03267 0.03454 0.04052 0.04341 0.04360 0.04395 0.04579 0.05023 0.05105 0.05119 0.05177 0.05366 0.05440 0.05472 0.05499 0.05753 0.06363 0.08384 0.08927 0.09676 0.10209 0.10721 0.10815 0.11066 0.11168 0.11295 0.11440 0.11639 0.11677 0.11798 0.11896 0.11974 0.11995 0.12020 0.12065 0.12122 0.12138 0.12454 0.12565 0.12595 0.12617 0.12672 0.12764 0.12860 0.13184 0.13302 0.13499 0.13517 0.13756 0.13816 0.13960 0.14120 0.14293 0.14337 0.14357 0.14677 0.15098 0.15541 0.15937 0.16656 0.17030 0.17669 0.17903 0.18432 0.18904 0.19117 0.19253 0.19300 0.19550 0.19710 0.19761 0.20182 0.20357 0.20492 0.20622 0.21158 0.21761 0.21939 0.22683 0.23828 0.23958 0.24139 0.24238 0.25886 0.26158 0.26321 0.26774 0.26864 0.28429 0.29151 0.29645 0.30094 0.30709 0.31664 0.32313 0.32373 0.32509 0.32700 0.33187 0.33820 0.33834 0.34261 0.34303 0.34402 0.34441 0.34516 0.34585 0.34631 0.34763 0.34885 0.35140 0.35505 0.35575 0.36208 0.36221 0.36281 0.36365 0.36382 0.36448 0.36456 0.36569 0.36739 0.37039 0.37063 0.37116 0.37122 0.37148 0.37261 0.37313 0.37541 0.37978 0.38352 0.38366 0.39206 0.39284 0.39378 0.39991 0.41306 0.42678 0.43072 0.43785 0.44416 0.44540 0.45379 0.46257 0.48704 0.48916 0.50141 0.50159 0.51705 0.52161 0.52428 0.56634 0.56674 0.56785 0.57112 0.57961 0.61904 0.63551 0.67176 0.73748</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 73.99 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00097785 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </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>
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                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.364971e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="79">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 R76 R77 R78 R79</array>
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            </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>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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">-0.0751228682</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0762541 0.0480843 0.0435376</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   794   783   785   789   794 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3552.05550754250</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3552.05550754</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">2.0192</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.529605188683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.104001692300e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.603730284575e+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=  7527202816 LenX=  7525799933 LenY=  7525108541</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">2.0192</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    74.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     75 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  35.6880, EpsInf=   1.8069)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">22830 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    7527202816 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   225 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  0 Test12= 2.08D-13 1.00D-09 XBig12= 4.46D+02 6.88D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  1 Test12= 2.08D-13 1.00D-09 XBig12= 3.86D+01 1.01D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  2 Test12= 2.08D-13 1.00D-09 XBig12= 1.05D+00 1.87D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  3 Test12= 2.08D-13 1.00D-09 XBig12= 2.10D-02 1.64D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  4 Test12= 2.08D-13 1.00D-09 XBig12= 3.80D-04 2.23D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  5 Test12= 2.08D-13 1.00D-09 XBig12= 5.04D-06 2.47D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  6 Test12= 2.08D-13 1.00D-09 XBig12= 6.08D-08 2.18D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">151 vectors produced by pass  7 Test12= 2.08D-13 1.00D-09 XBig12= 6.99D-10 2.15D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">41 vectors produced by pass  8 Test12= 2.08D-13 1.00D-09 XBig12= 6.07D-12 1.39D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 2.08D-13 1.00D-09 XBig12= 6.53D-14 2.00D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 10 Test12= 2.08D-13 1.00D-09 XBig12= 7.81D-16 1.93D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1751 with   225 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      548.46 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">616.746 22.309 619.955 4.732 26.192 408.687</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">471.153 10.081 466.738 3.481 21.203 330.471</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="74">59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">0.33991 -0.00005 0.00033 -0.00032 -0.00003 -0.00084 -0.00482 -0.00004 -0.00001 -0.00003 0.00007 0.00029 -0.01233 -0.00045 -0.00005 -0.00095 -0.00009 -0.00004 -0.00003 0.00011 0.00000 -0.00008 -0.00008 0.00014 -0.00014 -0.00000 -0.00008 0.00147 0.00000 -0.00006 -0.00039 -0.00304 -0.00105 -0.00007 0.00001 -0.00004 -0.00104 -0.00003 -0.00003 -0.00002 -0.00544 -0.02695 0.00699 0.13353 -0.01028 -0.03330 0.00032 0.21633 0.00905 -0.00016 -0.00022 0.00054 0.00029 0.00312 -0.00021 -0.00022 -0.00341 0.00329 -0.00075 0.00474 0.00089 0.00002 0.00056 0.00040 -0.00034 -0.00010 -0.00009 -0.00001 0.04595 0.00066 0.00119 -0.00003 0.00005 0.00037</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">179.79724 -0.02884 0.18802 -0.18202 -0.01895 -0.47131 -0.77805 -0.09022 -0.03009 -0.06074 0.04051 0.16299 -1.99242 -0.25421 -0.12202 -0.53277 -0.04962 -0.10033 -0.06063 0.06198 0.00667 -0.17786 -0.16342 0.08117 -0.30444 -0.00659 -0.17190 0.82768 0.00229 -0.03638 -0.22151 0.92269 -0.58901 -0.14665 0.02812 -0.09736 -0.58488 -0.07026 -0.07440 -0.04241 1.64845 -15.14848 15.61633 75.05457 -22.96906 -18.71686 0.71320 -65.57042 5.08873 -0.34711 -0.48884 1.21783 0.65915 1.75124 -0.47313 -0.49177 -1.91777 1.84693 -0.42023 2.66445 0.49883 0.04566 0.31282 0.89760 -0.18982 -0.21406 -0.19097 -0.01654 25.82837 0.37305 0.66877 -0.06360 0.11337 0.83071</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">64.15612 -0.01029 0.06709 -0.06495 -0.00676 -0.16818 -0.27763 -0.03219 -0.01074 -0.02167 0.01445 0.05816 -0.71095 -0.09071 -0.04354 -0.19011 -0.01770 -0.03580 -0.02163 0.02211 0.00238 -0.06346 -0.05831 0.02896 -0.10863 -0.00235 -0.06134 0.29534 0.00082 -0.01298 -0.07904 0.32924 -0.21017 -0.05233 0.01003 -0.03474 -0.20870 -0.02507 -0.02655 -0.01513 0.58821 -5.40535 5.57229 26.78134 -8.19593 -6.67864 0.25449 -23.39716 1.81579 -0.12386 -0.17443 0.43455 0.23520 0.62489 -0.16882 -0.17547 -0.68431 0.65903 -0.14995 0.95074 0.17800 0.01629 0.11162 0.32029 -0.06773 -0.07638 -0.06814 -0.00590 9.21621 0.13311 0.23864 -0.02269 0.04045 0.29642</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">59.97390 -0.00962 0.06272 -0.06072 -0.00632 -0.15721 -0.25953 -0.03009 -0.01004 -0.02026 0.01351 0.05437 -0.66460 -0.08479 -0.04070 -0.17771 -0.01655 -0.03347 -0.02022 0.02067 0.00222 -0.05933 -0.05451 0.02707 -0.10155 -0.00220 -0.05734 0.27609 0.00076 -0.01213 -0.07389 0.30778 -0.19647 -0.04892 0.00938 -0.03248 -0.19510 -0.02344 -0.02482 -0.01415 0.54986 -5.05299 5.20905 25.03551 -7.66165 -6.24327 0.23790 -21.87194 1.69742 -0.11578 -0.16306 0.40622 0.21987 0.58415 -0.15782 -0.16404 -0.63970 0.61607 -0.14017 0.88877 0.16639 0.01523 0.10434 0.29941 -0.06332 -0.07140 -0.06370 -0.00552 8.61542 0.12444 0.22308 -0.02121 0.03782 0.27709</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="74">-1.389437 0.012885 0.003434 0.002678 -0.000522 -0.001774 0.002968 0.002996 -0.000610 -0.006639 0.012969 0.003100 -0.000395 0.002906 0.002987 -0.001059 -0.000800 -0.006394 -0.000612 0.000828 0.000997 0.000578 0.000484 0.000816 0.000425 0.000345 0.000454 0.006878 0.003376 0.007642 0.008563 0.009156 0.001026 0.001034 -0.000343 0.000440 0.001020 -0.000058 0.001395 0.000313 0.007525 -0.002279 0.003135 -0.283465 -0.027049 -0.001407 0.009318 -0.513016 0.020056 0.007812 0.009066 0.004492 -0.004492 0.004489 -0.000414 0.000108 -0.002996 -0.009432 -0.000817 -0.007276 -0.004455 0.000016 -0.004688 -0.002626 -0.001622 -0.000742 -0.000139 -0.000829 -0.032776 0.007445 -0.002231 -0.001625 -0.001618 -0.001653</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="74">-1.635155 -0.005304 -0.002305 0.001011 0.001380 0.008294 0.001805 -0.001597 0.001756 0.010244 -0.005271 -0.002488 0.001539 0.001511 -0.001598 0.008813 0.001488 0.011155 0.001886 -0.000005 -0.000286 -0.000067 -0.000120 0.000023 0.000100 0.000354 -0.000010 -0.008371 -0.002941 -0.001926 -0.003159 -0.031236 -0.000374 -0.000456 0.001199 0.000990 -0.001359 0.000210 -0.001160 0.000149 -0.030494 -0.002375 -0.006554 0.096350 0.002443 0.010064 -0.007401 0.529455 -0.009538 -0.004593 -0.005076 -0.001928 0.006283 0.003590 -0.000509 0.000520 -0.002599 0.004802 -0.002527 -0.002395 0.001533 -0.001394 0.000782 0.000375 -0.001020 -0.000945 -0.002047 -0.000979 0.049316 -0.001061 0.004070 0.002126 0.002908 0.002821</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="74">3.024592 -0.007581 -0.001129 -0.003689 -0.000858 -0.006520 -0.004773 -0.001399 -0.001146 -0.003604 -0.007698 -0.000612 -0.001144 -0.004417 -0.001389 -0.007753 -0.000688 -0.004761 -0.001274 -0.000823 -0.000711 -0.000511 -0.000364 -0.000839 -0.000526 -0.000699 -0.000444 0.001493 -0.000435 -0.005716 -0.005404 0.022081 -0.000652 -0.000578 -0.000856 -0.001431 0.000339 -0.000152 -0.000235 -0.000462 0.022970 0.004654 0.003419 0.187114 0.024606 -0.008657 -0.001917 -0.016439 -0.010518 -0.003218 -0.003989 -0.002563 -0.001790 -0.008079 0.000923 -0.000628 0.005595 0.004630 0.003344 0.009672 0.002921 0.001378 0.003906 0.002251 0.002642 0.001687 0.002186 0.001808 -0.016540 -0.006383 -0.001839 -0.000501 -0.001291 -0.001168</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="74">0.075200 0.006155 0.002437 0.002706 0.003132 0.007298 0.018752 0.000945 0.001901 0.002181 -0.006330 -0.002451 -0.014680 -0.002584 -0.001002 -0.007537 -0.003145 -0.002603 -0.001897 0.001261 0.000856 0.000900 0.000730 -0.001260 -0.000801 -0.001024 -0.000820 0.000702 0.000392 0.007416 -0.006575 -0.003995 0.002321 0.001923 0.002596 0.003124 -0.002321 -0.002530 -0.001794 -0.003686 0.002561 0.002955 0.006240 -0.241062 -0.036776 -0.010577 0.009593 -0.230545 0.006675 0.002011 -0.001448 0.003160 0.004335 -0.010399 0.000755 0.001949 0.010147 0.002909 0.000119 -0.002937 -0.000908 0.000571 -0.000808 -0.004291 -0.000063 -0.000345 -0.000066 0.000134 -0.000643 0.002601 -0.001351 0.000157 0.000677 -0.000802</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="74">-0.358959 -0.000435 -0.000662 -0.000208 -0.001457 -0.001899 -0.003342 -0.000311 -0.000602 -0.001267 0.001015 -0.000231 0.000031 0.000724 -0.000036 0.000449 -0.000799 -0.000551 -0.000130 -0.000270 -0.000159 -0.000092 -0.000346 0.000054 -0.000074 -0.000009 -0.000242 0.004161 0.002387 0.001944 0.004329 0.005736 0.001030 0.001151 0.001123 0.000509 0.001702 0.001621 0.001631 0.001534 0.003083 0.005667 -0.004782 0.251911 -0.026131 -0.033261 0.006015 0.192749 -0.000214 -0.003360 0.003680 0.000842 -0.003944 0.000874 -0.001751 -0.000148 -0.004920 -0.003549 -0.002105 0.003876 -0.000409 -0.002281 0.002399 0.002422 0.000239 -0.001159 0.002227 0.000466 -0.002259 0.003167 0.000538 -0.000467 -0.000358 -0.000180</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="74">0.263214 0.000833 0.000164 -0.000802 -0.001088 -0.002126 0.000122 0.000015 -0.000748 -0.003590 -0.001021 0.000194 -0.000579 -0.000408 0.000046 -0.000967 0.000518 0.000440 0.000041 -0.000154 -0.000079 -0.000057 -0.000214 -0.000048 -0.000072 0.000051 0.000079 0.000448 0.000383 0.002285 -0.000926 -0.012441 0.001240 0.001017 0.001761 0.001147 -0.001118 -0.001822 -0.000815 -0.002043 0.014879 -0.010401 0.008567 -0.537022 0.023417 0.007505 0.005839 -0.643209 0.000448 -0.000380 -0.000326 0.001073 -0.002327 -0.003491 -0.001458 -0.000340 -0.002463 -0.014037 -0.000890 -0.011296 -0.004698 -0.000632 -0.005115 -0.005045 -0.000040 0.000220 -0.000539 0.000380 -0.034622 -0.000776 -0.002738 -0.001902 -0.000558 -0.001752</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">-0.335 0.939 -0.078 0.9389 0.3396 0.0562 -0.0792 0.0544 0.9954</matrix>
                     <vector3 dictRef="g:coupling.au">-1.6839 -1.3837 3.0676</vector3>
                     <vector3 dictRef="g:coupling.mhz">-212.636 -174.734 387.37</vector3>
                     <vector3 dictRef="g:coupling.g">-75.874 -62.349 138.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-70.928 -58.285 129.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1901 -0.6003 0.7769 -0.2229 0.7443 0.6296 0.9561 0.2928 -0.0077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0064 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.118 -0.864 1.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.399 -0.308 0.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.373 -0.288 0.661</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">-0.3516 0.9188 -0.1793 0.0332 0.2036 0.9785 0.9355 0.3381 -0.1022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0011 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.439 -0.15 0.589</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.054 0.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.05 0.196</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">-0.0472 0.1887 0.9809 -0.6009 0.7791 -0.1788 0.7979 0.5978 -0.0767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -9.0E-4 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.514 -0.12 0.634</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.043 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.04 0.212</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8109 -0.5062 0.2938 -0.0561 0.4324 0.8999 0.5826 0.7462 -0.3222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0013 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.403 -0.173 0.576</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.062 0.206</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.058 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.408 -0.0672 0.9105 0.7857 -0.482 -0.3877 0.4649 0.8736 -0.1438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0053 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.968 -0.713 1.681</vector3>
                     <vector3 dictRef="g:coupling.g">-0.345 -0.254 0.6</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.323 -0.238 0.561</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6909 0.6953 -0.198 -0.0748 0.2037 0.9762 0.7191 0.6892 -0.0888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0169 -0.0045 0.0214</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.65 -0.173 0.824</vector3>
                     <vector3 dictRef="g:coupling.g">-0.232 -0.062 0.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.058 0.275</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2018 0.9602 -0.193 0.0258 0.2022 0.979 0.9791 0.1926 -0.0656</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.96 -0.749 1.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.342 -0.267 0.61</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.25 0.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.843 -0.377 0.3837 -0.2421 0.3709 0.8965 0.4803 0.8487 -0.2214</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.925 -0.69 1.615</vector3>
                     <vector3 dictRef="g:coupling.g">-0.33 -0.246 0.576</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.309 -0.23 0.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9583 -0.0626 0.2789 -0.2531 0.2676 0.9297 0.1328 0.9615 -0.2406</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0043 0.0114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.815 -2.29 6.106</vector3>
                     <vector3 dictRef="g:coupling.g">-1.361 -0.817 2.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.273 -0.764 2.037</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1258 0.5533 0.8234 0.2779 0.7771 -0.5646 0.9523 -0.2999 0.056</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0068 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.104 -0.912 2.016</vector3>
                     <vector3 dictRef="g:coupling.g">-0.394 -0.325 0.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.368 -0.304 0.672</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">0.3509 0.9357 -0.036 0.0698 0.0122 0.9975 0.9338 -0.3525 -0.061</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -6.0E-4 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.458 -0.084 0.542</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.03 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.028 0.181</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">0.7294 0.6835 0.0287 -0.0394 1.0E-4 0.9992 -0.683 0.7299 -0.027</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0142 -0.0011 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.546 -0.044 0.59</vector3>
                     <vector3 dictRef="g:coupling.g">-0.195 -0.016 0.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.015 0.197</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0869 0.0303 0.9958 0.6043 0.7963 0.0285 0.792 -0.6042 0.0875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -5.0E-4 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.603 -0.062 0.665</vector3>
                     <vector3 dictRef="g:coupling.g">-0.215 -0.022 0.237</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.201 -0.021 0.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2031 0.9751 -0.0893 0.0277 0.0854 0.996 0.9788 -0.2047 -0.0097</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.966 -0.739 1.706</vector3>
                     <vector3 dictRef="g:coupling.g">-0.345 -0.264 0.609</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.247 0.569</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0031 0.0567 0.9984 0.8802 0.4741 -0.0242 -0.4747 0.8787 -0.0514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0051 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.048 -0.689 1.737</vector3>
                     <vector3 dictRef="g:coupling.g">-0.374 -0.246 0.62</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.35 -0.23 0.579</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">0.8206 0.5497 0.1564 -0.0197 -0.2463 0.969 -0.5712 0.7982 0.1912</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -8.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.108 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.038 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.036 0.173</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">0.9656 0.1339 0.223 -0.2163 -0.0627 0.9743 -0.1445 0.989 0.0315</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0047 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.672 -2.49 6.162</vector3>
                     <vector3 dictRef="g:coupling.g">-1.31 -0.889 2.199</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.225 -0.831 2.056</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8565 0.4557 0.2424 -0.2026 -0.1351 0.9699 -0.4747 0.8798 0.0234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.885 -0.668 1.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.238 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.223 0.518</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5705 0.7065 -0.4189 -0.1597 0.4048 0.9003 0.8057 0.5805 -0.1181</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.125 -0.113 0.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.04 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.038 0.08</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">0.1117 -0.0401 0.9929 -0.4394 0.8942 0.0855 0.8913 0.4458 -0.0823</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.365 -0.359 0.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.128 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.12 0.241</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5768 0.8161 -0.0343 0.031 0.0638 0.9975 0.8163 0.5743 -0.0621</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.352 -0.26 0.612</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.093 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.087 0.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.574 0.8127 -0.1003 0.1658 0.2353 0.9577 0.8019 0.5331 -0.2698</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.306 -0.239 0.545</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.085 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.08 0.182</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5847 0.8025 0.1189 -0.0927 -0.0796 0.9925 0.8059 -0.5914 0.0278</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.113 0.234</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.04 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.038 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4813 0.5818 0.6556 -0.4105 -0.5113 0.7551 0.7745 -0.6325 -0.0073</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.323 -0.22 0.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.078 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.073 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3771 -0.3993 0.8357 0.6005 0.5815 0.5489 -0.7051 0.7088 0.0205</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.329 0.69</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.117 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 -0.11 0.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5956 0.6956 0.4017 -0.1305 -0.4097 0.9029 0.7926 -0.5902 -0.1532</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.335 -0.223 0.558</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.08 0.199</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.074 0.186</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0379 0.9989 -0.0292 -0.4784 0.0075 0.8781 0.8773 0.0473 0.4776</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0084 -8.0E-4 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.129 -0.103 1.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.403 -0.037 0.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.376 -0.034 0.411</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0084 0.9901 -0.1399 -0.4397 0.122 0.8898 0.8981 0.069 0.4344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0016 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.6 -0.833 2.433</vector3>
                     <vector3 dictRef="g:coupling.g">-0.571 -0.297 0.868</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.534 -0.278 0.812</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2279 -0.6452 0.7293 -0.451 0.5938 0.6663 0.8629 0.4808 0.1556</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.005 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.957 -0.67 1.627</vector3>
                     <vector3 dictRef="g:coupling.g">-0.341 -0.239 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.319 -0.224 0.543</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4195 -0.5116 0.7499 0.17 0.7672 0.6185 0.8917 -0.3869 0.2349</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0054 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.965 -0.72 1.685</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.257 0.601</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.24 0.562</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0623 0.9758 0.2095 0.9385 0.0142 -0.345 0.3396 -0.2181 0.9149</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0342 0.007 0.0272</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.472 -0.506 -1.966</vector3>
                     <vector3 dictRef="g:coupling.g">0.882 -0.18 -0.702</vector3>
                     <vector3 dictRef="g:coupling.ten">0.825 -0.169 -0.656</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">-0.4767 0.8151 -0.3291 -0.487 0.0667 0.8708 0.7318 0.5754 0.3652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0011 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.3 -0.152 0.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.054 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.051 0.151</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">-0.4639 0.8463 -0.2619 -0.4715 0.0144 0.8817 0.75 0.5325 0.3924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0012 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.973 -0.628 1.602</vector3>
                     <vector3 dictRef="g:coupling.g">-0.347 -0.224 0.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.325 -0.21 0.534</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">0.727 -0.6492 0.2238 -0.4212 -0.1641 0.892 0.5423 0.7427 0.3927</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0017 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.235 -0.912 2.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.326 0.766</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.412 -0.304 0.716</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">-0.6284 0.6732 -0.3898 -0.4263 0.1211 0.8964 0.6506 0.7295 0.2109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0015 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.382 -0.81 2.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.493 -0.289 0.782</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.461 -0.27 0.731</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">0.5117 0.8587 0.0286 -0.4598 0.2456 0.8534 0.7258 -0.4498 0.5205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -9.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.373 -0.121 0.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.043 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.124 -0.04 0.165</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">0.7011 0.7098 0.0677 -0.4001 0.3131 0.8613 -0.5902 0.631 -0.5036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0016 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.314 -0.836 2.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.469 -0.298 0.767</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.438 -0.279 0.717</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">0.4659 0.8846 -0.021 -0.3998 0.2317 0.8868 0.7894 -0.4048 0.4616</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0012 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.113 -0.631 1.744</vector3>
                     <vector3 dictRef="g:coupling.g">-0.397 -0.225 0.622</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.371 -0.211 0.582</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">0.6454 0.7439 0.1731 -0.422 0.1583 0.8927 -0.6367 0.6492 -0.4161</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0015 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.88 -0.827 2.707</vector3>
                     <vector3 dictRef="g:coupling.g">-0.671 -0.295 0.966</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.627 -0.276 0.903</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">-0.0408 0.9677 -0.2487 0.983 -0.0057 -0.1836 0.1791 0.2519 0.951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0344 0.0069 0.0275</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.491 -0.502 -1.989</vector3>
                     <vector3 dictRef="g:coupling.g">0.889 -0.179 -0.71</vector3>
                     <vector3 dictRef="g:coupling.ten">0.831 -0.167 -0.664</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.4814 0.6785 0.5549 0.8516 0.5119 0.1129 0.2074 -0.5269 0.8242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.013 2.0E-4 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.742 0.033 1.708</vector3>
                     <vector3 dictRef="g:coupling.g">-0.621 0.012 0.61</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.581 0.011 0.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3981 0.7862 -0.4726 0.842 0.5176 0.1518 -0.364 0.3375 0.8681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 0.0061 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.93 3.259 4.671</vector3>
                     <vector3 dictRef="g:coupling.g">-2.83 1.163 1.667</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.645 1.087 1.558</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">0.65 0.6794 0.3405 0.6948 -0.3496 -0.6285 0.308 -0.6451 0.6993</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4035 -0.3901 0.7935</vector3>
                     <vector3 dictRef="g:coupling.mhz">-54.139 -52.342 106.481</vector3>
                     <vector3 dictRef="g:coupling.g">-19.318 -18.677 37.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.059 -17.459 35.518</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8512 0.5076 0.1333 0.2778 -0.6512 0.7062 -0.4453 0.5641 0.6953</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0531 -0.0073 0.0603</vector3>
                     <vector3 dictRef="g:coupling.mhz">-28.318 -3.876 32.194</vector3>
                     <vector3 dictRef="g:coupling.g">-10.104 -1.383 11.488</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.446 -1.293 10.739</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6719 0.032 0.7399 0.3204 0.8882 -0.3294 0.6677 -0.4584 -0.5865</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0385 0.0035 0.0351</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.171 0.465 4.706</vector3>
                     <vector3 dictRef="g:coupling.g">-1.845 0.166 1.679</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.725 0.155 1.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3049 0.8984 -0.3161 -0.4812 0.1411 0.8652 0.8219 0.4159 0.3893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 -0.0043 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.782 -2.3 9.082</vector3>
                     <vector3 dictRef="g:coupling.g">-2.42 -0.821 3.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.262 -0.767 3.029</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">0.9546 0.0263 -0.2969 0.2279 0.5776 0.7839 -0.1921 0.8159 -0.5454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5793 -0.4344 1.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">41.918 31.431 -73.349</vector3>
                     <vector3 dictRef="g:coupling.g">14.957 11.215 -26.173</vector3>
                     <vector3 dictRef="g:coupling.ten">13.982 10.484 -24.467</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">-0.1794 0.825 -0.536 -0.1097 0.5246 0.8442 0.9776 0.2102 -0.0036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0102 0.0215</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.514 -1.37 2.884</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 -0.489 1.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 -0.457 0.962</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">-0.1979 0.9647 -0.1735 0.2304 0.2178 0.9484 0.9528 0.1477 -0.2653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0041 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.634 -2.199 4.834</vector3>
                     <vector3 dictRef="g:coupling.g">-0.94 -0.785 1.725</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.879 -0.734 1.612</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">0.1391 0.978 -0.1554 -0.2318 0.1847 0.9551 0.9628 -0.0968 0.2524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0049 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.791 -2.639 5.429</vector3>
                     <vector3 dictRef="g:coupling.g">-0.996 -0.942 1.937</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.931 -0.88 1.811</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">-0.2454 0.7865 -0.5668 -0.3272 0.4831 0.8121 0.9125 0.3848 0.1387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0023 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.968 -1.208 3.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.702 -0.431 1.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.656 -0.403 1.059</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">0.8499 -0.181 0.4948 -0.3716 0.4599 0.8065 0.3736 0.8693 -0.3237</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0013 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.115 -0.694 4.808</vector3>
                     <vector3 dictRef="g:coupling.g">-1.468 -0.248 1.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.373 -0.231 1.604</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2726 0.4412 0.855 0.652 0.5688 -0.5013 0.7075 -0.6942 0.1326</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0053 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.288 -0.705 1.993</vector3>
                     <vector3 dictRef="g:coupling.g">-0.46 -0.252 0.711</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.43 -0.235 0.665</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6621 0.3744 0.6492 -0.5623 0.8209 0.1 -0.4955 -0.4312 0.754</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0012 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.909 -0.642 1.551</vector3>
                     <vector3 dictRef="g:coupling.g">-0.324 -0.229 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.214 0.517</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">0.7312 -0.6721 -0.1169 0.1664 0.0095 0.986 0.6616 0.7404 -0.1188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -7.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.886 -0.35 1.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.125 0.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.117 0.412</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">0.7282 -0.6777 0.1022 0.3881 0.5307 0.7535 -0.5649 -0.509 0.6495</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0131 0.0013 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.762 0.178 1.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.629 0.063 0.565</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.588 0.059 0.528</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9028 0.1859 0.3879 -0.4008 0.6907 0.6018 0.156 0.6988 -0.6981</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.0091 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.39 -1.223 2.613</vector3>
                     <vector3 dictRef="g:coupling.g">-0.496 -0.437 0.932</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.464 -0.408 0.872</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">0.162 0.9665 0.199 0.9116 -0.2238 0.3448 -0.3778 -0.1256 0.9173</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0016 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.22 0.581</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.079 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.074 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.396 0.8231 0.4071 0.8979 -0.2542 -0.3595 0.1924 -0.5079 0.8397</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.008 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.261 -1.073 2.334</vector3>
                     <vector3 dictRef="g:coupling.g">-0.45 -0.383 0.833</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 -0.358 0.779</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">0.9251 0.3014 0.2309 -0.3788 0.6928 0.6136 0.025 -0.6551 0.7551</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0021 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.651 -0.286 0.937</vector3>
                     <vector3 dictRef="g:coupling.g">-0.232 -0.102 0.334</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.095 0.313</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">0.772 -0.4115 0.4845 0.2365 0.8934 0.382 -0.59 -0.1803 0.787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.918 -0.808 1.725</vector3>
                     <vector3 dictRef="g:coupling.g">-0.327 -0.288 0.616</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.306 -0.269 0.575</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9363 -0.1433 -0.3206 0.2984 0.8061 0.5111 0.1852 -0.5742 0.7975</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0028 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.723 -0.37 1.093</vector3>
                     <vector3 dictRef="g:coupling.g">-0.258 -0.132 0.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.241 -0.124 0.365</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="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 0.6568 0.1908 -0.5605 0.4141 0.7172 0.392 -0.6302 0.6702</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0026 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.125 -1.363 4.488</vector3>
                     <vector3 dictRef="g:coupling.g">-1.115 -0.486 1.601</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.042 -0.455 1.497</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9937 0.0977 -0.0546 -0.0969 0.9951 0.0173 0.0561 -0.0119 0.9984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.136 0.356</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.049 0.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.045 0.119</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8039 0.5311 0.2677 -0.4603 0.8406 -0.2854 -0.3766 0.1062 0.9203</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.723 -0.443 1.167</vector3>
                     <vector3 dictRef="g:coupling.g">-0.258 -0.158 0.416</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.241 -0.148 0.389</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2245 0.9464 0.2322 0.8285 0.3109 -0.4658 0.513 -0.0878 0.8539</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0014 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 -0.756 1.91</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.27 0.681</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.252 0.637</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4178 0.9071 -0.0523 0.8924 0.3988 -0.2111 0.1706 0.1349 0.9761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.567 -0.469 1.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.202 -0.167 0.37</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.189 -0.157 0.346</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">0.8015 0.2335 0.5505 -0.598 0.3178 0.7359 0.0031 0.919 -0.3943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0345 -0.0297 0.0642</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.632 -3.979 8.611</vector3>
                     <vector3 dictRef="g:coupling.g">-1.653 -1.42 3.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.545 -1.327 2.872</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2403 0.2156 0.9465 -0.1853 0.9469 -0.2628 0.9529 0.2385 0.1875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0014 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.988 -0.182 1.17</vector3>
                     <vector3 dictRef="g:coupling.g">-0.353 -0.065 0.417</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.33 -0.061 0.39</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.018 0.362 0.932 0.9823 0.1805 -0.0511 -0.1867 0.9146 -0.3588</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0025 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.391 -0.336 0.727</vector3>
                     <vector3 dictRef="g:coupling.g">-0.139 -0.12 0.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.13 -0.112 0.243</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7787 0.2417 0.579 -0.623 0.4077 0.6676 0.0747 0.8805 -0.4681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0012 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.026 -0.655 1.681</vector3>
                     <vector3 dictRef="g:coupling.g">-0.366 -0.234 0.6</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.342 -0.218 0.561</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8755 -0.0682 0.4783 -0.4589 0.1923 0.8674 0.1511 0.979 -0.1371</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0012 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.996 -0.654 1.649</vector3>
                     <vector3 dictRef="g:coupling.g">-0.355 -0.233 0.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.332 -0.218 0.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</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">PT111008.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-11-12T03:15:16.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.52317094e+00 3.47110158e-01 5.59412966e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.16746494e+02 2.23092106e+01 6.19954997e+02 4.73208034e+00 2.61918101e+01 4.08687406e+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">-6.1357 -0.0033 -0.0021 0.0037 1.6025 4.3601 9.2067 11.1918 12.1688</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
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                        <array dataType="xsd:string"
                               delimiter="|"
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc</scalar>
                     <list cmlx:templateRef="control">
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                        <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=-4,25=1,30=1,70=32201,72=2,74=-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=6,53=2/2,8</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>
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                  </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="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 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:  "CoII_acac_ald_alk_iso_prod.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">2078</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">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">169</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6354.7052581744</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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">-0.0751228682</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C32H30CoF6N2O3(1+,3)</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">0.0762541 0.0480843 0.0435376</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1939  1916  1917  1927  1939 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3553.56479217531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.69833841924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133546243932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65495243482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.956614015577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65828460066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003332165843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65883704643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000552445766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65894316792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106121499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904000840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096840479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904565399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005645591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904688903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001235035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904729366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000404629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904762623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904789454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904809307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904821725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904832088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904839531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904844003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904848475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904852198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904853930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.65904854942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</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">-3554.65904855</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.542123120642e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.105773565394e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.606327542376e+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=  7527202816 LenX=  7518514134 LenY=  7514193972</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">2.0181</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="74">59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">0.29878 0.00021 0.00017 -0.00009 -0.00011 -0.00054 -0.00374 -0.00005 -0.00001 -0.00003 0.00030 0.00011 -0.00947 -0.00014 -0.00006 -0.00057 -0.00019 -0.00005 -0.00003 0.00008 0.00001 -0.00006 -0.00006 0.00011 -0.00010 -0.00000 -0.00006 0.00119 0.00000 -0.00000 -0.00014 -0.00154 -0.00086 -0.00008 0.00001 -0.00005 -0.00085 -0.00004 -0.00004 -0.00003 -0.00339 -0.01926 0.00758 0.04250 -0.01016 -0.02521 0.00037 0.12698 0.00672 -0.00020 -0.00024 0.00063 0.00028 0.00134 -0.00021 -0.00022 -0.00198 0.00169 -0.00055 0.00323 0.00024 0.00002 -0.00000 0.00040 -0.00027 -0.00010 -0.00009 -0.00001 0.03443 -0.00010 0.00090 -0.00003 0.00005 0.00042</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">158.04111 0.12051 0.09376 -0.04963 -0.06446 -0.30503 -0.60421 -0.10455 -0.03330 -0.05951 0.16936 0.05956 -1.52914 -0.07835 -0.14038 -0.32294 -0.10540 -0.10187 -0.06926 0.04655 0.01070 -0.12162 -0.12081 0.06209 -0.21897 -0.00015 -0.12479 0.66929 0.00249 -0.00199 -0.07616 0.46653 -0.48089 -0.17543 0.02421 -0.11664 -0.47864 -0.09796 -0.09666 -0.07322 1.02703 -10.82659 16.94305 23.88993 -22.70972 -14.16928 0.82880 -38.48689 3.77623 -0.44501 -0.54153 1.39888 0.63491 0.75203 -0.46318 -0.49217 -1.11556 0.94900 -0.30771 1.81640 0.13330 0.05143 -0.00271 0.90080 -0.15454 -0.21652 -0.19206 -0.01708 19.35306 -0.05819 0.50750 -0.06833 0.10506 0.94715</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">56.39300 0.04300 0.03346 -0.01771 -0.02300 -0.10884 -0.21560 -0.03731 -0.01188 -0.02124 0.06043 0.02125 -0.54564 -0.02796 -0.05009 -0.11523 -0.03761 -0.03635 -0.02471 0.01661 0.00382 -0.04340 -0.04311 0.02216 -0.07813 -0.00005 -0.04453 0.23882 0.00089 -0.00071 -0.02718 0.16647 -0.17159 -0.06260 0.00864 -0.04162 -0.17079 -0.03495 -0.03449 -0.02613 0.36647 -3.86319 6.04570 8.52452 -8.10339 -5.05595 0.29574 -13.73308 1.34745 -0.15879 -0.19323 0.49915 0.22655 0.26834 -0.16528 -0.17562 -0.39806 0.33863 -0.10980 0.64814 0.04757 0.01835 -0.00097 0.32143 -0.05515 -0.07726 -0.06853 -0.00609 6.90565 -0.02076 0.18109 -0.02438 0.03749 0.33797</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">52.71684 0.04020 0.03127 -0.01655 -0.02150 -0.10175 -0.20154 -0.03488 -0.01111 -0.01985 0.05649 0.01987 -0.51007 -0.02613 -0.04682 -0.10772 -0.03516 -0.03398 -0.02310 0.01553 0.00357 -0.04057 -0.04030 0.02071 -0.07304 -0.00005 -0.04163 0.22325 0.00083 -0.00067 -0.02541 0.15562 -0.16041 -0.05852 0.00808 -0.03891 -0.15966 -0.03268 -0.03224 -0.02442 0.34258 -3.61136 5.65159 7.96882 -7.57515 -4.72636 0.27646 -12.83784 1.25962 -0.14844 -0.18064 0.46661 0.21178 0.25085 -0.15450 -0.16417 -0.37211 0.31655 -0.10264 0.60589 0.04447 0.01716 -0.00090 0.30047 -0.05155 -0.07222 -0.06407 -0.00570 6.45549 -0.01941 0.16928 -0.02279 0.03504 0.31594</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="74">-0.022071 0.009192 0.003365 0.002356 0.002181 0.002388 0.010205 0.002244 0.000797 -0.002202 0.003596 0.001086 -0.005557 -0.000560 0.001257 -0.005299 -0.001268 -0.005680 -0.001276 0.001107 0.000977 0.000712 0.000841 -0.000166 -0.000047 -0.000316 0.000063 0.001354 0.000147 0.004323 -0.001704 0.008899 0.000254 0.000090 -0.000743 0.000502 -0.001319 -0.001981 -0.001027 -0.002126 0.004730 -0.002057 0.007211 -0.335152 -0.010251 0.014608 0.002206 -0.448550 0.013671 0.007932 0.001430 0.002565 0.002327 -0.002929 0.001986 0.000853 0.008010 0.002331 0.002143 -0.004524 -0.001286 0.002575 -0.003396 -0.003731 -0.000701 0.000670 -0.001438 -0.000591 -0.015395 0.002347 -0.002219 -0.000238 -0.000605 -0.001012</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="74">-1.613832 -0.007425 -0.003243 -0.000512 -0.000994 0.001572 -0.011210 -0.001618 0.000131 0.006700 0.002410 -0.000076 0.010157 0.003574 -0.000242 0.012249 0.002714 0.009261 0.002619 -0.000776 -0.000700 -0.000618 -0.000515 0.000990 0.000673 0.000984 0.000530 -0.005730 -0.001894 -0.006158 0.004408 -0.018202 -0.002050 -0.001785 -0.001440 -0.001743 0.001260 0.002905 0.001117 0.003749 -0.031260 0.000989 -0.013356 0.488993 0.012205 0.015849 -0.012369 0.828519 -0.010281 -0.004464 -0.001095 -0.003407 0.001471 0.012544 -0.000600 -0.000788 -0.009610 0.005957 -0.002039 0.004919 0.003484 -0.001578 0.003461 0.005521 -0.000840 -0.000811 -0.000884 -0.000977 0.050163 -0.001063 0.005119 0.002001 0.001706 0.003148</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="74">1.635903 -0.001768 -0.000122 -0.001845 -0.001187 -0.003960 0.001005 -0.000626 -0.000928 -0.004498 -0.006006 -0.001010 -0.004600 -0.003015 -0.001015 -0.006950 -0.001446 -0.003580 -0.001343 -0.000331 -0.000277 -0.000095 -0.000326 -0.000824 -0.000626 -0.000667 -0.000592 0.004376 0.001747 0.001836 -0.002704 0.009303 0.001796 0.001695 0.002183 0.001242 0.000059 -0.000923 -0.000090 -0.001623 0.026530 0.001068 0.006145 -0.153841 -0.001954 -0.030457 0.010164 -0.379970 -0.003390 -0.003468 -0.000335 0.000842 -0.003798 -0.009616 -0.001386 -0.000065 0.001600 -0.008288 -0.000104 -0.000395 -0.002198 -0.000998 -0.000065 -0.001790 0.001542 0.000141 0.002322 0.001568 -0.034768 -0.001284 -0.002900 -0.001763 -0.001101 -0.002136</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="74">0.346630 -0.002346 -0.000207 0.001090 0.002918 0.007285 0.010753 -0.000840 0.002044 0.007054 -0.009812 -0.003234 -0.007825 -0.002604 -0.002123 -0.003121 -0.001777 0.001877 -0.000820 0.000535 0.000139 0.000342 0.000342 -0.001146 -0.000640 -0.000817 -0.000754 -0.003465 -0.001668 0.000107 -0.007861 -0.000884 0.000349 0.000271 0.001087 0.001356 -0.001466 -0.000688 -0.001474 -0.001508 -0.014405 0.008234 -0.002631 0.256710 -0.023620 -0.004355 -0.001165 0.468453 -0.005450 -0.002323 -0.005151 -0.000637 0.006447 -0.007284 0.001320 0.001409 0.008999 0.014002 0.000465 0.007090 0.004052 0.000531 0.004451 0.000967 0.000570 -0.000095 0.000129 0.000176 0.037057 -0.001749 0.001727 0.001948 0.001691 0.001351</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="74">2.006732 -0.009391 -0.001997 -0.003602 -0.000743 -0.005007 -0.007704 -0.001670 -0.000912 -0.000473 -0.004963 0.000157 0.006356 -0.002381 -0.000999 -0.000949 0.001628 0.000476 0.000351 -0.001001 -0.000885 -0.000713 -0.000421 -0.000135 0.000016 -0.000022 0.000140 -0.003006 -0.002370 -0.009059 -0.004690 0.009162 -0.001948 -0.001900 -0.001966 -0.002371 0.000069 0.000179 -0.000522 0.000440 0.011020 -0.001022 0.000814 0.143648 0.046887 0.017202 -0.010570 0.119268 -0.013087 -0.002686 -0.005348 -0.004018 0.000294 -0.001541 0.001108 -0.001077 0.002110 0.005289 0.002783 0.006238 0.003194 0.001561 0.002320 0.002362 0.001658 0.001757 0.000070 0.000846 0.001082 -0.007878 -0.000138 0.000303 -0.000368 0.000223</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="74">0.598115 0.000364 0.000219 -0.000765 -0.001208 -0.005344 -0.006171 0.000405 -0.001064 -0.003820 0.004790 0.001467 0.001832 0.000201 0.000913 -0.002181 -0.000798 -0.005630 -0.000657 -0.000298 -0.000073 -0.000152 -0.000100 0.000275 0.000077 -0.000032 -0.000005 0.005621 0.002097 -0.001585 0.005061 0.029944 -0.000653 -0.000394 -0.001861 -0.001743 0.002519 0.002275 0.002144 0.002652 0.008770 0.010769 -0.005425 0.486297 -0.017299 -0.018331 0.000928 0.298080 0.002579 0.000625 0.004335 -0.000169 -0.004116 0.003031 0.000392 -0.000504 -0.000930 0.005151 0.001010 0.011572 0.002574 0.000084 0.004320 0.004988 0.000674 -0.000015 0.002414 0.000470 -0.002728 0.002044 0.000331 -0.000047 -0.001421 -0.000200</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">0.0216 0.982 -0.1879 0.8356 -0.1209 -0.5358 0.5488 0.1454 0.8232</matrix>
                     <vector3 dictRef="g:coupling.au">-1.7207 -1.3589 3.0795</vector3>
                     <vector3 dictRef="g:coupling.mhz">-217.283 -171.6 388.883</vector3>
                     <vector3 dictRef="g:coupling.g">-77.532 -61.231 138.763</vector3>
                     <vector3 dictRef="g:coupling.ten">-72.478 -57.24 129.717</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3667 0.7946 0.4839 0.343 -0.599 0.7236 0.8648 -0.0993 -0.4922</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0065 0.0148</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.112 -0.875 1.987</vector3>
                     <vector3 dictRef="g:coupling.g">-0.397 -0.312 0.709</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.371 -0.292 0.663</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">0.0127 0.998 -0.0615 0.4156 0.0507 0.9081 0.9095 -0.037 -0.4142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.001 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.437 -0.137 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.049 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.046 0.192</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">0.4926 0.0376 0.8695 -0.2304 0.9691 0.0886 0.8392 0.244 -0.486</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -8.0E-4 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.526 -0.113 0.639</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.04 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.175 -0.038 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4112 0.8276 0.3821 0.3868 -0.2212 0.8952 0.8254 0.516 -0.2291</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0012 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.403 -0.162 0.565</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.058 0.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.134 -0.054 0.188</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1489 0.4181 0.8961 0.7389 -0.6493 0.1802 0.6572 0.6353 -0.4056</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0052 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.978 -0.703 1.68</vector3>
                     <vector3 dictRef="g:coupling.g">-0.349 -0.251 0.6</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.234 0.56</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3228 0.9276 0.1881 0.4958 -0.0036 0.8684 0.8062 0.3736 -0.4587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 -0.0034 0.0196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.625 -0.13 0.755</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.046 0.269</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.208 -0.043 0.252</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.155 0.9808 -0.1182 0.4249 0.0418 0.9043 0.8918 -0.1904 -0.4103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.96 -0.743 1.703</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.265 0.608</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.248 0.568</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4214 0.7503 0.5094 0.5661 -0.2212 0.7941 0.7085 0.623 -0.3315</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.928 -0.684 1.612</vector3>
                     <vector3 dictRef="g:coupling.g">-0.331 -0.244 0.575</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.31 -0.228 0.538</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6415 -0.4896 -0.5906 0.6176 -0.1271 0.7762 0.4551 0.8626 -0.2208</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0042 0.0114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.815 -2.267 6.082</vector3>
                     <vector3 dictRef="g:coupling.g">-1.361 -0.809 2.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.272 -0.756 2.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.187 -0.254 0.949 0.698 0.7141 0.0536 0.6912 -0.6524 -0.3108</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0068 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.109 -0.915 2.025</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.327 0.722</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.305 0.675</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">0.526 0.7115 -0.4659 0.4273 0.2526 0.8681 0.7354 -0.6557 -0.1712</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -5.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.46 -0.068 0.528</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.024 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.023 0.176</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">0.7518 0.2932 -0.5906 0.5288 0.2668 0.8057 -0.3938 0.9181 -0.0455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0136 2.0E-4 0.0134</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.525 0.007 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.187 0.002 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.175 0.002 0.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.57 0.1606 0.8058 0.6723 0.4726 -0.5698 -0.4724 0.8665 0.1614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -4.0E-4 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.625 -0.05 0.675</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.018 0.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.017 0.225</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4381 0.8137 -0.3821 0.4613 0.1613 0.8724 0.7715 -0.5585 -0.3047</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.968 -0.733 1.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.345 -0.262 0.607</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.323 -0.245 0.568</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.503 0.1693 0.8476 0.8489 0.0875 -0.5213 -0.1624 0.9817 -0.0997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.005 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.067 -0.676 1.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.381 -0.241 0.622</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.356 -0.226 0.581</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">0.7327 0.1329 -0.6675 0.5534 0.4546 0.6979 -0.3961 0.8807 -0.2595</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -7.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.412 -0.091 0.503</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.032 0.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.03 0.168</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">0.7244 -0.3008 -0.6202 0.6831 0.1928 0.7044 0.0923 0.934 -0.3452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0047 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.664 -2.486 6.15</vector3>
                     <vector3 dictRef="g:coupling.g">-1.307 -0.887 2.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.222 -0.829 2.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.699 -0.0243 0.7147 0.6857 0.2613 0.6794 -0.2032 0.965 -0.166</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0012 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.888 -0.662 1.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.317 -0.236 0.553</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.296 -0.221 0.517</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0948 0.9451 0.3128 0.4941 -0.2281 0.8389 0.8642 0.2341 -0.4454</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.125 -0.113 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.04 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.038 0.079</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">0.4581 0.0176 0.8887 -0.0729 0.9972 0.0179 0.8859 0.073 -0.4581</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.369 -0.357 0.726</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.127 0.259</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.119 0.242</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2717 0.9592 -0.0783 0.4536 0.1994 0.8686 0.8488 0.2004 -0.4893</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.353 -0.252 0.605</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.09 0.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.084 0.202</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2327 0.9725 -0.0036 0.2893 0.0728 0.9545 0.9285 0.2211 -0.2983</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.3 -0.232 0.531</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.083 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.077 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6126 -0.4655 0.6388 0.5958 0.2592 0.7602 -0.5194 0.8463 0.1185</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.112 0.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.04 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.037 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1836 -0.1463 0.9721 0.8442 0.4831 0.2321 -0.5036 0.8633 0.0348</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.321 -0.206 0.527</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.073 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.069 0.176</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7868 0.3845 0.4828 -0.4385 -0.2022 0.8757 -0.4343 0.9007 -0.0095</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.366 -0.326 0.692</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.116 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.109 0.231</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4557 -0.284 0.8436 0.6616 0.526 0.5345 -0.5955 0.8017 -0.0518</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 -0.213 0.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.076 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.071 0.183</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2127 0.9141 -0.3451 0.8512 0.0 0.5248 -0.4798 0.4054 0.7781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -5.0E-4 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.162 -0.067 1.229</vector3>
                     <vector3 dictRef="g:coupling.g">-0.415 -0.024 0.439</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.388 -0.022 0.41</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2901 0.9207 -0.2611 0.7864 -0.0739 0.6133 -0.5454 0.3832 0.7455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0015 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.608 -0.824 2.432</vector3>
                     <vector3 dictRef="g:coupling.g">-0.574 -0.294 0.868</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.536 -0.275 0.811</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.416 0.7309 0.5411 -0.5145 0.6798 -0.5226 0.7498 0.061 -0.6589</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.005 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.976 -0.674 1.649</vector3>
                     <vector3 dictRef="g:coupling.g">-0.348 -0.24 0.589</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.325 -0.225 0.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8303 0.3688 0.4178 -0.1615 -0.5582 0.8138 -0.5334 0.7432 0.4039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0052 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.014 -0.704 1.718</vector3>
                     <vector3 dictRef="g:coupling.g">-0.362 -0.251 0.613</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.338 -0.235 0.573</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1222 0.8283 -0.5468 0.9402 -0.2732 -0.2037 0.3181 0.4892 0.8121</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0381 0.0072 0.0309</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.757 -0.519 -2.238</vector3>
                     <vector3 dictRef="g:coupling.g">0.984 -0.185 -0.799</vector3>
                     <vector3 dictRef="g:coupling.ten">0.92 -0.173 -0.747</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">-0.0185 0.9879 0.1539 0.8319 -0.0702 0.5505 -0.5546 -0.1382 0.8205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0011 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.29 -0.143 0.433</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.051 0.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.048 0.144</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">-0.0658 0.995 0.0756 0.8325 0.0129 0.5539 -0.5501 -0.0994 0.8292</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0012 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.978 -0.624 1.603</vector3>
                     <vector3 dictRef="g:coupling.g">-0.349 -0.223 0.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.208 0.535</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">-0.3494 0.9099 0.2237 0.8349 0.194 0.5151 -0.4253 -0.3668 0.8274</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0017 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.235 -0.909 2.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.324 0.765</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.412 -0.303 0.715</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">-0.1592 0.9319 0.3258 0.7813 -0.0828 0.6187 -0.6035 -0.3531 0.7149</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0015 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.379 -0.811 2.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.492 -0.289 0.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.46 -0.27 0.73</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">0.6256 0.5693 -0.5334 0.7451 -0.2336 0.6246 -0.231 0.7882 0.5704</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -8.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.364 -0.108 0.471</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.038 0.168</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 -0.036 0.157</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">0.7233 0.3462 -0.5974 0.6844 -0.2447 0.6868 -0.0916 0.9057 0.414</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0016 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.312 -0.83 2.142</vector3>
                     <vector3 dictRef="g:coupling.g">-0.468 -0.296 0.764</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.438 -0.277 0.714</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">0.6086 0.6152 -0.5012 0.7211 -0.1653 0.6728 -0.3311 0.7709 0.5442</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0012 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.114 -0.628 1.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.397 -0.224 0.621</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.371 -0.209 0.581</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">-0.6286 -0.3788 0.6792 0.7586 -0.106 0.6429 -0.1715 0.9194 0.354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0015 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.873 -0.823 2.695</vector3>
                     <vector3 dictRef="g:coupling.g">-0.668 -0.294 0.962</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.625 -0.274 0.899</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">0.3522 0.9178 -0.1833 0.8634 -0.3943 -0.3148 0.3612 0.0474 0.9313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0385 0.0073 0.0313</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.789 -0.527 -2.261</vector3>
                     <vector3 dictRef="g:coupling.g">0.995 -0.188 -0.807</vector3>
                     <vector3 dictRef="g:coupling.ten">0.93 -0.176 -0.754</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.5199 0.6737 -0.5252 0.7826 0.1291 -0.609 0.3425 0.7276 0.5944</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0138 1.0E-4 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.846 0.013 1.833</vector3>
                     <vector3 dictRef="g:coupling.g">-0.659 0.005 0.654</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.616 0.004 0.612</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1052 0.9643 0.2432 0.7143 0.0969 -0.6931 0.6919 -0.2466 0.6785</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 0.0061 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.009 3.235 4.774</vector3>
                     <vector3 dictRef="g:coupling.g">-2.858 1.154 1.703</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.672 1.079 1.592</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">-0.4815 -0.3043 0.8219 0.8413 -0.4235 0.3361 0.2457 0.8533 0.4599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4181 -0.407 0.8251</vector3>
                     <vector3 dictRef="g:coupling.mhz">-56.102 -54.613 110.715</vector3>
                     <vector3 dictRef="g:coupling.g">-20.019 -19.487 39.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.714 -18.217 36.931</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.754 0.0997 -0.6493 0.2815 0.844 0.4565 0.5935 -0.527 0.6083</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0537 -0.005 0.0588</vector3>
                     <vector3 dictRef="g:coupling.mhz">-28.678 -2.683 31.361</vector3>
                     <vector3 dictRef="g:coupling.g">-10.233 -0.958 11.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.566 -0.895 10.461</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2644 0.278 0.9235 0.7388 0.6738 0.0087 -0.6198 0.6846 -0.3835</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0409 0.0108 0.0301</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.488 1.454 4.034</vector3>
                     <vector3 dictRef="g:coupling.g">-1.958 0.519 1.439</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.831 0.485 1.346</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.075 0.9972 -0.0058 0.8188 -0.0583 0.5711 -0.5692 0.0476 0.8208</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0125 -0.0051 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.649 -2.713 9.362</vector3>
                     <vector3 dictRef="g:coupling.g">-2.373 -0.968 3.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.218 -0.905 3.123</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">0.9503 -0.2841 -0.1276 0.0562 -0.2464 0.9675 0.3063 0.9266 0.2182</matrix>
                     <vector3 dictRef="g:coupling.au">-0.6046 -0.4489 1.0536</vector3>
                     <vector3 dictRef="g:coupling.mhz">43.749 32.485 -76.234</vector3>
                     <vector3 dictRef="g:coupling.g">15.611 11.592 -27.202</vector3>
                     <vector3 dictRef="g:coupling.ten">14.593 10.836 -25.429</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.2966 0.9379 0.1801 0.4045 -0.2942 0.8659 0.8651 -0.184 -0.4666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0104 0.0219</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.544 -1.393 2.937</vector3>
                     <vector3 dictRef="g:coupling.g">-0.551 -0.497 1.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.515 -0.465 0.98</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">0.1445 0.9773 -0.1546 0.2386 0.1173 0.964 0.9603 -0.1762 -0.2163</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0041 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.618 -2.165 4.783</vector3>
                     <vector3 dictRef="g:coupling.g">-0.934 -0.772 1.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.873 -0.722 1.595</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">0.4445 0.8531 -0.2732 0.6131 -0.0673 0.7872 0.6531 -0.5174 -0.5529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0049 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.757 -2.599 5.356</vector3>
                     <vector3 dictRef="g:coupling.g">-0.984 -0.927 1.911</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.92 -0.867 1.787</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">0.2762 0.9189 0.2816 0.5633 -0.3922 0.7273 0.7787 -0.0422 -0.6259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0022 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.948 -1.163 3.11</vector3>
                     <vector3 dictRef="g:coupling.g">-0.695 -0.415 1.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.65 -0.388 1.038</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">-0.4115 0.6026 0.6838 0.6089 -0.3765 0.6982 0.6782 0.7037 -0.212</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0013 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.056 -0.706 4.762</vector3>
                     <vector3 dictRef="g:coupling.g">-1.447 -0.252 1.699</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.353 -0.235 1.588</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1161 -0.095 0.9887 0.9228 0.3784 -0.072 -0.3673 0.9207 0.1316</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0101 -0.0058 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.354 -0.778 2.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.483 -0.277 0.761</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.452 -0.259 0.711</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2881 0.0046 0.9576 -0.3524 0.9293 -0.1105 0.8904 0.3692 0.2661</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.917 -0.612 1.529</vector3>
                     <vector3 dictRef="g:coupling.g">-0.327 -0.218 0.545</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.306 -0.204 0.51</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">-0.5242 0.8469 -0.0893 0.3454 0.3073 0.8867 0.7784 0.4339 -0.4536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -7.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.857 -0.352 1.209</vector3>
                     <vector3 dictRef="g:coupling.g">-0.306 -0.126 0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 -0.117 0.403</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">-0.3916 0.9135 0.1104 -0.0973 -0.1604 0.9823 0.915 0.3739 0.1517</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0136 0.0015 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.822 0.207 1.615</vector3>
                     <vector3 dictRef="g:coupling.g">-0.65 0.074 0.576</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.608 0.069 0.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6032 0.2765 0.7481 -0.4724 0.6319 -0.6144 0.6427 0.724 0.2505</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0106 -0.0095 0.0202</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.429 -1.277 2.706</vector3>
                     <vector3 dictRef="g:coupling.g">-0.51 -0.456 0.966</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.477 -0.426 0.903</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">0.27 0.7586 -0.593 -0.5188 0.6334 0.5741 0.8111 0.1526 0.5646</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0015 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.357 -0.202 0.559</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.072 0.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.067 0.187</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2919 -0.5014 0.8145 0.8754 -0.4831 0.0163 0.3853 0.7178 0.5799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0083 0.0181</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.309 -1.116 2.425</vector3>
                     <vector3 dictRef="g:coupling.g">-0.467 -0.398 0.865</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.437 -0.372 0.809</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">0.7207 -0.1369 -0.6796 0.4764 -0.6143 0.629 0.5036 0.7771 0.3775</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0023 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.68 -0.308 0.988</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 -0.11 0.352</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.227 -0.103 0.329</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">-0.2962 0.7813 0.5494 -0.2112 -0.6146 0.76 0.9315 0.1091 0.3471</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.918 -0.8 1.718</vector3>
                     <vector3 dictRef="g:coupling.g">-0.327 -0.285 0.613</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.306 -0.267 0.573</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9058 -0.4207 -0.0514 -0.1697 -0.4712 0.8656 0.3883 0.7753 0.4982</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0029 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.751 -0.385 1.136</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 -0.137 0.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.25 -0.129 0.379</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6698 -0.2501 0.6992 0.725 -0.4237 0.543 0.1604 0.8706 0.465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0025 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.114 -1.349 4.462</vector3>
                     <vector3 dictRef="g:coupling.g">-1.111 -0.481 1.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.039 -0.45 1.488</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8722 -0.2914 -0.3929 0.1535 0.9256 -0.3459 0.4645 0.2414 0.852</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.134 0.354</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.048 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.073 -0.045 0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6513 -0.09 0.7535 -0.0382 0.9956 0.0859 0.7579 -0.0272 0.6519</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.734 -0.432 1.166</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 -0.154 0.416</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.144 0.389</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1077 0.8772 -0.4679 0.9939 0.0835 -0.0723 0.0243 0.4729 0.8808</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0014 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.167 -0.764 1.932</vector3>
                     <vector3 dictRef="g:coupling.g">-0.417 -0.273 0.689</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.389 -0.255 0.644</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1205 0.9832 -0.1369 0.9389 0.0681 -0.3374 0.3224 0.1692 0.9314</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.568 -0.471 1.038</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.168 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.189 -0.157 0.346</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">-0.429 0.2124 0.878 0.8047 -0.3516 0.4783 0.4103 0.9117 -0.0201</matrix>
                     <vector3 dictRef="g:coupling.au">-0.036 -0.0309 0.0669</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.825 -4.152 8.977</vector3>
                     <vector3 dictRef="g:coupling.g">-1.722 -1.482 3.203</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.609 -1.385 2.994</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6098 -0.0833 0.7882 0.2458 0.9653 -0.0882 0.7535 -0.2475 -0.6091</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0017 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.019 -0.227 1.247</vector3>
                     <vector3 dictRef="g:coupling.g">-0.364 -0.081 0.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.076 0.416</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="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 -0.1282 0.8922 0.8748 -0.1788 -0.4504 0.2172 0.9755 0.0348</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0025 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.405 -0.336 0.74</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.12 0.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.112 0.247</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4092 0.2142 0.8869 0.762 -0.4545 0.4613 0.5019 0.8646 0.0227</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0012 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.022 -0.649 1.67</vector3>
                     <vector3 dictRef="g:coupling.g">-0.365 -0.232 0.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.341 -0.216 0.557</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4738 0.5098 0.7181 0.7739 -0.1481 0.6157 0.4202 0.8475 -0.3244</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0012 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.996 -0.652 1.648</vector3>
                     <vector3 dictRef="g:coupling.g">-0.355 -0.232 0.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.332 -0.217 0.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</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">PT116485S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-11-12T05:22:36.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
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                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C32H30CoF6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">633.2776192000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h4-12H,3H2,1-2H3;1-6H;3H,1-2H3;/q;2*-2;+4/rC17H13CoF6N2O2.C15H17O/c1-10-7-11(2)28-18(27-10)25-5-3-12(16(19,20)21)8-14(25)15-9-13(17(22,23)24)4-6-26(15)18;1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14/h3-9H,1-2H3;4-12H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-.4319,-.8097,-1.5304;-2.7625,-.4428,-.0167;-3.8654,-.7154,.7871;-4.1317,-2.0405,1.1117;-3.3016,-3.0523,.6366;-2.2204,-2.6969,-.1588;-1.9681,-1.4264,-.4739;-4.5044,.0871,1.1528;-3.4818,-4.1017,.8735;-1.5244,-3.437,-.5572;-2.3529,.9133,-.4453;-2.9957,2.0866,-.0716;-1.2738,.932,-1.2528;-2.4972,3.2963,-.5518;-3.8669,2.064,.5831;-.8043,2.0877,-1.719;-1.3901,3.3058,-1.39;.0655,2.0227,-2.3748;-.9766,4.2319,-1.7882;-5.3199,-2.4035,1.9747;-5.9992,-1.3294,2.3751;-4.9343,-3.0678,3.0673;-6.1687,-3.1932,1.3112;-3.1666,4.5842,-.1263;-2.9232,4.8431,1.1621;-2.7403,5.6286,-.8336;-4.4919,4.51,-.271;1.8642,-2.1042,-3.4037;2.6328,-2.5437,-4.0385;1.6642,-.7182,-3.4691;1.1536,-2.9535,-2.5373;.233,-2.5731,-1.7493;2.5193,.1256,-4.3669;3.1098,-.4746,-5.0699;1.8895,.8381,-4.9191;3.2071,.7128,-3.7363;1.4729,-4.4194,-2.4956;.5721,-4.9938,-2.7624;2.2909,-4.6909,-3.1736;1.7433,-4.6969,-1.4652;.8123,-.0802,-2.7689;3.2418,-.892,-.3085;2.4385,-.8828,-1.0556;2.6344,-1.3906,.9578;3.2445,-1.9242,1.6927;1.276,-1.1196,1.2967;.9599,-1.3765,2.3278;.4537,-.6023,.5294;4.3791,-1.7866,-.7968;5.1915,-1.8464,-.0558;4.0129,-2.8076,-.9846;4.7996,-1.3957,-1.7358;2.0931,1.2478,-1.3311;6.0242,1.2287,.1962;6.8954,1.4305,.8267;6.1363,1.3761,-.8816;4.8562,.8299,.7194;4.6872,.5917,2.1813;5.6885,-.0341,2.9382;3.5021,.9808,2.8258;5.512,-.2592,4.3027;6.6063,-.3657,2.4465;3.3279,.7603,4.1909;2.7103,1.4642,2.2475;4.3315,.137,4.9336;6.2988,-.7557,4.8757;2.401,1.0747,4.6767;4.1924,-.0442,6.002;3.6645,.5776,-.1435;2.9561,1.5547,-.7303;3.1909,3.0286,-.6358;4.0037,3.2875,.0567;3.4374,3.4473,-1.6258;2.2709,3.5375,-.3035;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1</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=CoII_acac_ald_alk_iso_prod.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche</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=-4,25=1,30=1,70=32201,72=2,74=-53,116=-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=6,53=2/2,8</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="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 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:  "CoII_acac_ald_alk_iso_prod.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">2078</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">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">169</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6354.7052581744</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</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=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C32H30CoF6N2O3(1+,3)</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">0.0762541 0.0480843 0.0435376</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1925  1916  1917  1922  1925 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3554.90391914214</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.93735120490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033432062760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.91816290729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019188297608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.48487915763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.433283749664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.93729863115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.452419473523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.93722181374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076817411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97085387684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033632063097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97191218379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001058306954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97202239022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110206434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97203706017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014669944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204287841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005818245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204363888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000760470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204407166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000432779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204437065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204456655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204464341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204466570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204467129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204467290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204467315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204467312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204467307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204467331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97204467338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</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">-3554.97204467</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0356</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.544233475871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.105993600009e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.606029414298e+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=  7527202816 LenX=  7518514134 LenY=  7514193972</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">2.0356</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="74">59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">0.58635 -0.00067 0.00087 -0.00147 -0.00014 -0.00188 -0.00601 -0.00016 -0.00004 -0.00011 -0.00045 0.00075 -0.01184 -0.00155 -0.00018 -0.00191 -0.00023 -0.00014 -0.00007 0.00058 0.00003 -0.00034 -0.00037 0.00059 -0.00051 0.00002 -0.00030 0.00227 -0.00001 0.00042 -0.00003 0.00221 -0.00263 -0.00020 0.00002 -0.00013 -0.00269 -0.00014 -0.00015 -0.00010 -0.00010 -0.01833 0.00764 0.10662 -0.01431 -0.01954 0.00029 0.16683 0.00572 -0.00022 -0.00019 0.00066 0.00025 0.00432 -0.00036 -0.00043 -0.00232 0.00304 -0.00053 0.00449 0.00089 -0.00002 0.00008 0.00034 0.00037 -0.00019 -0.00011 -0.00011 0.03285 0.00126 0.00101 -0.00003 0.00009 0.00059</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">310.15290 -0.37844 0.49010 -0.82680 -0.07757 -1.05844 -0.97118 -0.35804 -0.09992 -0.25322 -0.25471 0.42029 -1.91207 -0.87057 -0.40708 -1.07198 -0.12940 -0.31348 -0.14790 0.32703 0.06395 -0.71065 -0.77878 0.33390 -1.08120 0.04110 -0.62676 1.27872 -0.02886 0.23841 -0.01825 -0.67128 -1.47584 -0.45130 0.05026 -0.28716 -1.50966 -0.31907 -0.34339 -0.22160 0.02948 -10.30325 17.08339 59.92878 -31.97517 -10.98119 0.64640 -50.56443 3.21652 -0.49369 -0.42342 1.46721 0.55591 2.42620 -0.80666 -0.95736 -1.30212 1.70643 -0.30068 2.52534 0.50226 -0.04357 0.04662 0.75291 0.20658 -0.41995 -0.23887 -0.24983 18.46677 0.70592 0.56697 -0.06151 0.19484 1.31437</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">110.67027 -0.13504 0.17488 -0.29502 -0.02768 -0.37768 -0.34654 -0.12776 -0.03566 -0.09035 -0.09089 0.14997 -0.68227 -0.31064 -0.14526 -0.38251 -0.04617 -0.11186 -0.05277 0.11669 0.02282 -0.25358 -0.27789 0.11914 -0.38580 0.01467 -0.22364 0.45628 -0.01030 0.08507 -0.00651 -0.23953 -0.52661 -0.16104 0.01794 -0.10247 -0.53868 -0.11385 -0.12253 -0.07907 0.01052 -3.67646 6.09578 21.38408 -11.40954 -3.91836 0.23065 -18.04264 1.14773 -0.17616 -0.15109 0.52354 0.19836 0.86573 -0.28784 -0.34161 -0.46463 0.60890 -0.10729 0.90110 0.17922 -0.01555 0.01664 0.26866 0.07371 -0.14985 -0.08524 -0.08915 6.58940 0.25189 0.20231 -0.02195 0.06953 0.46900</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">103.45587 -0.12623 0.16348 -0.27579 -0.02587 -0.35306 -0.32395 -0.11943 -0.03333 -0.08446 -0.08496 0.14019 -0.63780 -0.29039 -0.13579 -0.35758 -0.04316 -0.10457 -0.04933 0.10909 0.02133 -0.23705 -0.25977 0.11138 -0.36065 0.01371 -0.20906 0.42653 -0.00963 0.07952 -0.00609 -0.22391 -0.49229 -0.15054 0.01677 -0.09579 -0.50357 -0.10643 -0.11454 -0.07392 0.00983 -3.43679 5.69840 19.99009 -10.66577 -3.66293 0.21562 -16.86648 1.07292 -0.16468 -0.14124 0.48941 0.18543 0.80929 -0.26907 -0.31934 -0.43434 0.56920 -0.10030 0.84236 0.16754 -0.01453 0.01555 0.25115 0.06891 -0.14008 -0.07968 -0.08333 6.15985 0.23547 0.18912 -0.02052 0.06499 0.43843</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="74">-0.032461 0.009699 0.003074 0.002265 0.002285 0.002212 0.000543 0.002296 0.000819 -0.002758 0.003456 0.001260 -0.005441 -0.001166 0.001339 -0.005502 -0.000906 -0.006531 -0.001254 0.001071 0.000966 0.001130 0.000369 -0.000166 0.000610 -0.000312 -0.000487 0.003598 0.000374 0.003964 -0.001949 0.036731 -0.000088 0.000194 -0.000634 0.000500 0.000078 -0.002087 -0.001037 -0.001849 0.022621 -0.002798 0.007974 -0.331660 -0.010893 0.004965 0.000931 -0.404651 0.012246 0.007555 0.001539 0.002671 0.002833 -0.004707 0.002354 0.000300 0.007856 0.000907 0.001498 -0.005668 -0.001919 0.002576 -0.002765 -0.003253 -0.002018 0.000767 -0.001395 -0.000848 -0.011893 0.003808 -0.002592 -0.000142 -0.000660 -0.000956</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="74">-1.487906 -0.004824 -0.004227 0.004484 -0.000876 0.004908 -0.006061 -0.001780 0.000024 0.007273 0.006692 -0.001469 0.007254 0.008369 -0.000439 0.015726 0.001761 0.010578 0.002570 -0.000621 -0.000528 -0.000899 -0.000799 0.001083 0.000380 0.000971 0.000895 -0.010305 -0.002135 -0.004693 0.006132 -0.073666 -0.001501 -0.001872 -0.001559 -0.001788 -0.001969 0.002870 0.001201 0.003750 -0.059536 0.003634 -0.013255 0.479526 0.011665 0.025338 -0.012069 0.744361 -0.008883 -0.004173 -0.001034 -0.003324 0.001260 0.018145 -0.000765 -0.001018 -0.009151 0.008734 -0.000980 0.009611 0.004809 -0.001593 0.002321 0.005080 0.002527 -0.000786 -0.000999 -0.001057 0.045559 -0.002541 0.005639 0.001969 0.001764 0.003174</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="74">1.520367 -0.004876 0.001153 -0.006749 -0.001409 -0.007120 0.005518 -0.000515 -0.000843 -0.004515 -0.010148 0.000209 -0.001813 -0.007203 -0.000900 -0.010224 -0.000855 -0.004048 -0.001316 -0.000450 -0.000437 -0.000231 0.000430 -0.000917 -0.000989 -0.000658 -0.000408 0.006707 0.001760 0.000729 -0.004182 0.036935 0.001589 0.001678 0.002193 0.001287 0.001891 -0.000783 -0.000164 -0.001902 0.036915 -0.000836 0.005281 -0.147866 -0.000772 -0.030303 0.011138 -0.339710 -0.003363 -0.003382 -0.000504 0.000653 -0.004093 -0.013438 -0.001588 0.000718 0.001294 -0.009642 -0.000518 -0.003943 -0.002890 -0.000983 0.000444 -0.001827 -0.000509 0.000019 0.002393 0.001905 -0.033666 -0.001267 -0.003047 -0.001827 -0.001103 -0.002218</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="74">0.384552 -0.002191 -0.000266 0.000428 0.002940 0.006509 0.008409 -0.000952 0.002066 0.007933 -0.010948 -0.002796 -0.001373 -0.003124 -0.002178 -0.003543 -0.001198 0.002243 -0.000861 0.000454 0.000242 -0.000417 -0.000930 -0.001110 0.000075 -0.001083 0.000019 -0.004293 -0.001829 -0.001321 -0.009232 0.005194 -0.001259 0.000387 0.001286 0.001157 -0.000219 -0.000975 -0.001460 -0.001519 -0.037766 0.008579 -0.002508 0.240494 -0.024761 0.000717 -0.000727 0.457933 -0.004945 -0.002299 -0.005007 -0.000643 0.006967 -0.012632 0.001325 0.001173 0.010778 0.015788 0.001133 0.011191 0.004962 0.000389 0.003297 0.000641 0.003265 -0.000254 0.000137 0.000305 0.038143 -0.001809 0.001737 0.001862 0.001728 0.001317</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="74">1.913564 -0.015539 -0.000194 -0.010562 0.000820 -0.009348 -0.004700 -0.001629 -0.000848 -0.000499 -0.009294 0.001596 0.006989 -0.009430 -0.000977 -0.005653 0.002405 0.000868 0.000465 -0.001183 -0.001209 -0.000036 0.000021 -0.000332 0.000794 -0.000227 0.000960 0.000021 -0.002324 -0.011955 -0.009505 0.016043 -0.000100 -0.001759 -0.002089 -0.002501 0.000032 0.000085 -0.000285 0.000315 0.034180 -0.001165 0.000759 0.145875 0.049310 0.021174 -0.010516 0.091378 -0.011552 -0.002374 -0.005104 -0.003882 0.000709 -0.002094 0.001710 -0.001338 0.002312 0.005488 0.002729 0.007890 0.003611 0.001461 0.002042 0.002765 0.002182 0.001868 0.000033 0.000676 -0.000072 -0.010390 -0.000107 0.000417 -0.000372 0.000235</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="74">0.547647 -0.000719 0.000603 -0.001746 -0.000893 -0.006877 -0.006529 0.000508 -0.001085 -0.004637 0.005105 0.001642 -0.000956 -0.000617 0.001008 -0.003278 -0.001394 -0.006005 -0.000597 -0.000287 -0.000160 0.000901 0.000382 0.000234 -0.001347 -0.000128 -0.000480 0.008373 0.002333 -0.001503 0.004101 0.056984 0.000801 -0.000519 -0.001641 -0.001817 0.002141 0.002164 0.002069 0.002656 0.041978 0.009859 -0.005047 0.464030 -0.018679 -0.011572 0.000058 0.244444 0.002631 0.000637 0.004072 -0.000084 -0.003713 0.004660 0.000638 -0.000554 0.000083 0.006060 0.001538 0.013640 0.003206 0.000026 0.003469 0.004557 0.001606 -0.000102 0.002265 0.000409 -0.004361 0.003322 0.000920 -0.000007 -0.001495 -0.000119</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">-0.1236 0.9875 -0.0978 0.8242 0.0473 -0.5643 0.5526 0.1504 0.8198</matrix>
                     <vector3 dictRef="g:coupling.au">-1.5903 -1.3205 2.9108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-200.82 -166.752 367.573</vector3>
                     <vector3 dictRef="g:coupling.g">-71.658 -59.501 131.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-66.986 -55.623 122.609</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5345 0.1725 0.8274 -0.0424 0.9832 -0.1776 0.8441 -0.0599 -0.5328</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0151 -0.0046 0.0197</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.021 -0.617 2.639</vector3>
                     <vector3 dictRef="g:coupling.g">-0.721 -0.22 0.941</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.674 -0.206 0.88</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">0.033 0.9935 -0.1087 0.1166 0.1042 0.9877 0.9926 -0.0453 -0.1124</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 0.0012 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.577 0.16 0.417</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 0.057 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 0.053 0.139</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">0.5467 0.0669 0.8346 -0.2478 0.9651 0.085 0.7998 0.2532 -0.5442</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0138 0.0042 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.853 0.566 1.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.661 0.202 0.459</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.618 0.189 0.429</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4525 0.7233 0.5216 0.2299 -0.4706 0.8519 0.8616 0.5054 0.0467</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -7.0E-4 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.451 -0.093 0.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.161 -0.033 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.15 -0.031 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4563 0.1669 0.874 -0.6415 0.7424 0.1932 0.6166 0.6489 -0.4458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0133 -0.0025 0.0158</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.786 -0.336 2.123</vector3>
                     <vector3 dictRef="g:coupling.g">-0.637 -0.12 0.757</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.596 -0.112 0.708</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4908 0.8519 0.1827 0.6765 0.2404 0.6961 -0.5491 -0.4652 0.6943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0013 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.475 -0.05 0.525</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.018 0.187</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.017 0.175</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1534 0.9745 -0.1637 0.4337 0.0824 0.8973 0.8879 -0.2086 -0.41</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0013 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.075 -0.67 1.746</vector3>
                     <vector3 dictRef="g:coupling.g">-0.384 -0.239 0.623</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.359 -0.224 0.582</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4531 0.7678 0.4529 0.5341 -0.173 0.8275 0.7138 0.6168 -0.3317</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0012 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.979 -0.621 1.6</vector3>
                     <vector3 dictRef="g:coupling.g">-0.349 -0.222 0.571</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.207 0.534</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6784 -0.5052 -0.5333 0.582 -0.0734 0.8099 0.4484 0.8598 -0.2442</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0045 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.414 -2.376 6.79</vector3>
                     <vector3 dictRef="g:coupling.g">-1.575 -0.848 2.423</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.472 -0.793 2.265</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4645 0.0263 0.8852 0.5981 0.7279 -0.3354 -0.6531 0.6852 0.3224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.0047 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.996 -0.625 2.621</vector3>
                     <vector3 dictRef="g:coupling.g">-0.712 -0.223 0.935</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.666 -0.208 0.874</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">0.4991 0.7437 -0.4447 0.0342 0.4959 0.8677 0.8659 -0.4483 0.2221</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 0.0012 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.581 0.162 0.418</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 0.058 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 0.054 0.14</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">0.7925 0.0279 -0.6092 0.5632 0.3498 0.7487 -0.234 0.9364 -0.2615</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 0.003 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.419 0.116 0.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 0.041 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 0.039 0.101</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5954 0.1036 0.7968 0.6785 0.4663 -0.5676 -0.4304 0.8785 0.2073</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0143 0.0046 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.923 0.614 1.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.686 0.219 0.467</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.641 0.205 0.437</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4273 0.8249 -0.37 0.4609 0.1533 0.8741 0.7778 -0.5441 -0.3147</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0012 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.077 -0.66 1.738</vector3>
                     <vector3 dictRef="g:coupling.g">-0.384 -0.236 0.62</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.359 -0.22 0.58</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5589 0.1528 0.815 0.8182 0.0584 -0.572 -0.135 0.9865 -0.0924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 -0.0018 0.0165</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.975 -0.242 2.217</vector3>
                     <vector3 dictRef="g:coupling.g">-0.705 -0.086 0.791</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.659 -0.081 0.739</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">-0.7026 0.0294 0.7109 0.5333 0.6832 0.4988 -0.471 0.7296 -0.4958</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -2.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.026 0.467</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.009 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.009 0.156</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">0.7582 -0.2812 -0.5883 0.6453 0.1937 0.739 0.0939 0.9399 -0.3283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0049 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.288 -2.595 6.883</vector3>
                     <vector3 dictRef="g:coupling.g">-1.53 -0.926 2.456</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.43 -0.866 2.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7199 0.0477 -0.6925 0.6586 0.2682 0.7031 -0.2192 0.9622 -0.1617</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.938 -0.592 1.53</vector3>
                     <vector3 dictRef="g:coupling.g">-0.335 -0.211 0.546</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.313 -0.197 0.51</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4622 0.0897 0.8822 -0.2304 0.9728 0.0218 0.8563 0.2134 -0.4704</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.147 -0.099 0.246</vector3>
                     <vector3 dictRef="g:coupling.g">-0.053 -0.035 0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.033 0.082</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">0.496 0.0318 0.8677 -0.1276 0.9911 0.0366 0.8589 0.1289 -0.4957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -6.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.57 -0.284 0.854</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.101 0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.095 0.285</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1202 0.8242 -0.5533 0.2931 0.5031 0.813 0.9485 -0.2599 -0.1811</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 3.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.786 0.157 0.629</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 0.056 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.262 0.052 0.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4628 0.8662 -0.1882 0.388 -0.0071 0.9216 0.7971 -0.4996 -0.3393</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.693 0.219 0.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.247 0.078 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.231 0.073 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5214 0.1778 0.8346 0.6859 0.4946 -0.5338 -0.5077 0.8507 0.136</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.144 -0.095 0.239</vector3>
                     <vector3 dictRef="g:coupling.g">-0.051 -0.034 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.048 -0.032 0.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2668 0.4789 0.8364 0.8339 0.5497 -0.0487 -0.4831 0.6845 -0.546</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.012 0.308 0.704</vector3>
                     <vector3 dictRef="g:coupling.g">-0.361 0.11 0.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.337 0.103 0.235</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7431 0.4232 0.5184 -0.45 -0.2574 0.8551 -0.4953 0.8687 8.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -5.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.547 -0.251 0.798</vector3>
                     <vector3 dictRef="g:coupling.g">-0.195 -0.09 0.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.084 0.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.696 0.1487 0.7025 0.6756 0.4671 0.5704 -0.2433 0.8716 -0.4256</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 3.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.733 0.169 0.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 0.06 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 0.056 0.188</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2147 0.909 -0.3573 0.9449 -0.1008 0.3115 -0.2471 0.4045 0.8805</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0146 0.0041 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.961 0.545 1.415</vector3>
                     <vector3 dictRef="g:coupling.g">-0.7 0.195 0.505</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.654 0.182 0.472</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2615 0.9184 -0.2969 0.7912 -0.0278 0.6109 -0.5528 0.3946 0.7339</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0014 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.819 -0.723 2.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.649 -0.258 0.907</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.607 -0.241 0.848</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6212 0.3299 0.7108 -0.2169 0.944 -0.2487 0.753 -3.0E-4 -0.658</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.004 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.398 -0.536 1.934</vector3>
                     <vector3 dictRef="g:coupling.g">-0.499 -0.191 0.69</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 -0.179 0.645</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7212 0.2031 0.6622 0.3825 0.6802 -0.6253 -0.5775 0.7043 0.4129</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0133 -0.0028 0.0161</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.782 -0.38 2.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.636 -0.135 0.771</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.594 -0.127 0.721</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0111 0.9205 -0.3907 0.8904 -0.1868 -0.415 0.455 0.3433 0.8217</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0978 0.0282 0.0696</vector3>
                     <vector3 dictRef="g:coupling.mhz">7.076 -2.038 -5.038</vector3>
                     <vector3 dictRef="g:coupling.g">2.525 -0.727 -1.798</vector3>
                     <vector3 dictRef="g:coupling.ten">2.36 -0.68 -1.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.4751 0.8645 -0.1638 0.8456 -0.3971 0.3568 -0.2434 0.3081 0.9197</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 5.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.315 0.062 0.253</vector3>
                     <vector3 dictRef="g:coupling.g">-0.112 0.022 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.105 0.021 0.084</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">-0.1032 0.9904 0.0914 0.8295 0.035 0.5574 -0.5489 -0.1334 0.8252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.001 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.046 -0.518 1.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.373 -0.185 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.349 -0.173 0.522</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">-0.5197 0.8518 0.0668 0.7204 0.3948 0.5702 -0.4593 -0.3445 0.8188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0016 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.319 -0.844 2.164</vector3>
                     <vector3 dictRef="g:coupling.g">-0.471 -0.301 0.772</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.44 -0.282 0.722</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">0.0015 0.9068 0.4216 0.8011 -0.2534 0.5422 -0.5985 -0.3369 0.7268</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0016 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.403 -0.831 2.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.501 -0.297 0.797</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.468 -0.277 0.745</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">0.0705 0.9117 -0.4049 0.9973 -0.0556 0.0483 -0.0215 0.4072 0.9131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 1.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.394 0.012 0.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 0.004 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 0.004 0.127</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">0.8282 0.3311 -0.4522 0.5429 -0.2738 0.7939 -0.1391 0.903 0.4065</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.346 -0.785 2.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.48 -0.28 0.76</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.449 -0.262 0.711</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">0.6247 0.5865 -0.5155 0.7156 -0.1657 0.6786 -0.3126 0.7928 0.5232</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.001 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.159 -0.517 1.676</vector3>
                     <vector3 dictRef="g:coupling.g">-0.414 -0.184 0.598</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.387 -0.172 0.559</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">-0.5142 -0.3894 0.7642 0.8371 -0.0336 0.5461 -0.187 0.9204 0.3433</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0016 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.85 -0.844 2.694</vector3>
                     <vector3 dictRef="g:coupling.g">-0.66 -0.301 0.961</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.617 -0.282 0.899</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">0.3804 0.848 -0.3691 0.7365 -0.5191 -0.4337 0.5593 0.1069 0.822</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0947 0.0291 0.0656</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.856 -2.107 -4.749</vector3>
                     <vector3 dictRef="g:coupling.g">2.446 -0.752 -1.695</vector3>
                     <vector3 dictRef="g:coupling.ten">2.287 -0.703 -1.584</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.5708 0.6133 -0.5459 0.7334 0.082 -0.6748 0.3691 0.7856 0.4966</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0131 -8.0E-4 0.0139</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.762 -0.103 1.865</vector3>
                     <vector3 dictRef="g:coupling.g">-0.629 -0.037 0.665</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.588 -0.034 0.622</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0986 0.9659 0.2395 -0.4884 -0.1627 0.8573 0.867 -0.2015 0.4557</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 0.0058 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.876 3.098 4.778</vector3>
                     <vector3 dictRef="g:coupling.g">-2.811 1.106 1.705</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.627 1.033 1.594</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">0.7609 0.1258 -0.6365 0.6021 -0.5023 0.6206 0.2417 0.8555 0.458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4139 -0.382 0.7959</vector3>
                     <vector3 dictRef="g:coupling.mhz">-55.546 -51.255 106.802</vector3>
                     <vector3 dictRef="g:coupling.g">-19.82 -18.289 38.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.528 -17.097 35.625</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7587 0.1 -0.6437 0.2719 0.8494 0.4524 0.592 -0.5182 0.6173</matrix>
                     <vector3 dictRef="g:coupling.au">-0.056 -0.0062 0.0622</vector3>
                     <vector3 dictRef="g:coupling.mhz">-29.874 -3.312 33.186</vector3>
                     <vector3 dictRef="g:coupling.g">-10.66 -1.182 11.842</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.965 -1.105 11.07</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4081 0.1589 0.899 0.8892 0.2922 0.352 -0.2068 0.9431 -0.2606</matrix>
                     <vector3 dictRef="g:coupling.au">-0.042 0.0136 0.0284</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.631 1.823 3.808</vector3>
                     <vector3 dictRef="g:coupling.g">-2.009 0.65 1.359</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.878 0.608 1.27</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.084 0.9958 0.0355 0.8432 -0.09 0.53 -0.531 0.0146 0.8473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0056 0.0177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.471 -2.989 9.46</vector3>
                     <vector3 dictRef="g:coupling.g">-2.309 -1.066 3.375</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.159 -0.997 3.155</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">0.9453 -0.3248 -0.031 -0.0354 -0.1965 0.9799 0.3244 0.9251 0.1973</matrix>
                     <vector3 dictRef="g:coupling.au">-0.565 -0.392 0.957</vector3>
                     <vector3 dictRef="g:coupling.mhz">40.883 28.367 -69.25</vector3>
                     <vector3 dictRef="g:coupling.g">14.588 10.122 -24.71</vector3>
                     <vector3 dictRef="g:coupling.ten">13.637 9.462 -23.099</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.1679 0.981 -0.0969 0.4703 0.0066 0.8825 0.8664 -0.1937 -0.4603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0095 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.34 -1.275 2.615</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.455 0.933</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.425 0.872</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">0.1375 0.9642 -0.2269 0.2368 0.1904 0.9527 0.9618 -0.1847 -0.2021</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0038 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.482 -2.051 4.533</vector3>
                     <vector3 dictRef="g:coupling.g">-0.886 -0.732 1.617</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.828 -0.684 1.512</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">0.4528 0.8524 -0.2613 0.597 -0.0722 0.799 0.6622 -0.5178 -0.5416</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0047 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.637 -2.5 5.137</vector3>
                     <vector3 dictRef="g:coupling.g">-0.941 -0.892 1.833</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.88 -0.834 1.714</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">0.2589 0.9305 0.2591 0.5532 -0.3628 0.7499 0.7918 -0.0508 -0.6086</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0022 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.881 -1.158 3.039</vector3>
                     <vector3 dictRef="g:coupling.g">-0.671 -0.413 1.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.628 -0.386 1.014</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">-0.4353 0.6024 0.669 0.5485 -0.4118 0.7277 0.7139 0.6837 -0.1511</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0015 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.214 -0.778 4.992</vector3>
                     <vector3 dictRef="g:coupling.g">-1.504 -0.278 1.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.406 -0.259 1.665</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0597 -0.1198 0.991 0.9136 0.4065 -0.0059 -0.4021 0.9058 0.1337</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 -0.0103 0.0244</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.896 -1.384 3.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.676 -0.494 1.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.632 -0.462 1.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.314 -0.1249 0.9412 -0.3484 0.9373 0.0081 0.8832 0.3253 0.3379</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0013 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.197 -0.668 1.865</vector3>
                     <vector3 dictRef="g:coupling.g">-0.427 -0.238 0.666</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.399 -0.223 0.622</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">-0.5537 0.8246 -0.1162 0.5159 0.4492 0.7294 -0.6536 -0.3439 0.6742</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -6.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.922 -0.304 1.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.329 -0.108 0.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.307 -0.101 0.409</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">-0.4396 0.8962 0.0599 -0.1287 -0.1288 0.9833 0.8889 0.4245 0.1719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0144 0.001 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.937 0.132 1.805</vector3>
                     <vector3 dictRef="g:coupling.g">-0.691 0.047 0.644</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.646 0.044 0.602</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6133 0.2459 0.7506 0.5123 -0.5994 0.615 0.6012 0.7617 0.2416</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.011 0.0231</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.629 -1.473 3.102</vector3>
                     <vector3 dictRef="g:coupling.g">-0.581 -0.526 1.107</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.543 -0.491 1.035</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">-0.3974 -0.4471 0.8013 -0.5255 0.8268 0.2007 0.7523 0.3413 0.5635</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0013 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.366 -0.178 0.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.064 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.059 0.182</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5339 -0.2276 0.8143 0.7366 -0.5981 0.3158 0.4151 0.7684 0.487</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0114 0.0243</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.735 -1.526 3.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.619 -0.545 1.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.579 -0.509 1.088</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">0.7275 -0.1323 -0.6732 0.4942 -0.5797 0.6479 0.476 0.804 0.3563</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.003 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.827 -0.403 1.23</vector3>
                     <vector3 dictRef="g:coupling.g">-0.295 -0.144 0.439</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.276 -0.134 0.41</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">-0.2349 0.8581 0.4566 -0.2505 -0.5073 0.8245 0.9392 0.0793 0.3342</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
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                     <vector3 dictRef="g:coupling.g">-0.321 -0.275 0.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.3 -0.257 0.557</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9133 -0.3942 -0.1023 -0.1401 -0.5399 0.83 0.3824 0.7437 0.5483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0022 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.593 -0.289 0.882</vector3>
                     <vector3 dictRef="g:coupling.g">-0.211 -0.103 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.198 -0.097 0.294</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6553 -0.2545 0.7112 0.7362 -0.4262 0.5258 0.1693 0.8681 0.4666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0016 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.204 -0.88 4.084</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8679 -0.3334 -0.3682 0.1583 -0.517 0.8413 0.4708 0.7884 0.3959</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0011 0.0053</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6358 -0.1136 0.7635 -0.0075 0.99 0.141 0.7719 -0.0839 0.6302</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1423 0.8862 -0.4409 0.9897 0.119 -0.0801 0.0185 0.4478 0.8939</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6077 0.7937 0.0269 0.7592 0.5905 -0.2736 0.2331 0.1458 0.9615</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3786 0.2285 0.8969 0.8114 -0.3842 0.4404 0.4453 0.8945 -0.04</matrix>
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                     <vector3 dictRef="g:coupling.mhz">-4.663 -4.025 8.688</vector3>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5747 -0.2189 0.7886 0.31 0.95 0.0378 0.7574 -0.2228 -0.6138</matrix>
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                     <vector3 dictRef="g:coupling.mhz">-1.31 -0.402 1.712</vector3>
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                     <vector3 dictRef="g:coupling.ten">-0.437 -0.134 0.571</vector3>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5594 -0.1909 0.8066 0.8058 -0.1031 -0.5832 0.1945 0.9762 0.0961</matrix>
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                     <vector3 dictRef="g:coupling.mhz">-0.448 -0.367 0.815</vector3>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3841 0.1817 0.9052 0.7722 -0.4742 0.4229 0.5061 0.8615 0.0418</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4913 0.5138 0.7033 0.7669 -0.1277 0.6289 0.4129 0.8484 -0.3313</matrix>
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                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               <property dictRef="cc:virtualorbs">
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size="1648">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" 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                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C32H30CoF6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">633.2776192000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h4-12H,3H2,1-2H3;1-6H;3H,1-2H3;/q;2*-2;+4/rC17H13CoF6N2O2.C15H17O/c1-10-7-11(2)28-18(27-10)25-5-3-12(16(19,20)21)8-14(25)15-9-13(17(22,23)24)4-6-26(15)18;1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14/h3-9H,1-2H3;4-12H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-.4319,-.8097,-1.5304;-2.7625,-.4428,-.0167;-3.8654,-.7154,.7871;-4.1317,-2.0405,1.1117;-3.3016,-3.0523,.6366;-2.2204,-2.6969,-.1588;-1.9681,-1.4264,-.4739;-4.5044,.0871,1.1528;-3.4818,-4.1017,.8735;-1.5244,-3.437,-.5572;-2.3529,.9133,-.4453;-2.9957,2.0866,-.0716;-1.2738,.932,-1.2528;-2.4972,3.2963,-.5518;-3.8669,2.064,.5831;-.8043,2.0877,-1.719;-1.3901,3.3058,-1.39;.0655,2.0227,-2.3748;-.9766,4.2319,-1.7882;-5.3199,-2.4035,1.9747;-5.9992,-1.3294,2.3751;-4.9343,-3.0678,3.0673;-6.1687,-3.1932,1.3112;-3.1666,4.5842,-.1263;-2.9232,4.8431,1.1621;-2.7403,5.6286,-.8336;-4.4919,4.51,-.271;1.8642,-2.1042,-3.4037;2.6328,-2.5437,-4.0385;1.6642,-.7182,-3.4691;1.1536,-2.9535,-2.5373;.233,-2.5731,-1.7493;2.5193,.1256,-4.3669;3.1098,-.4746,-5.0699;1.8895,.8381,-4.9191;3.2071,.7128,-3.7363;1.4729,-4.4194,-2.4956;.5721,-4.9938,-2.7624;2.2909,-4.6909,-3.1736;1.7433,-4.6969,-1.4652;.8123,-.0802,-2.7689;3.2418,-.892,-.3085;2.4385,-.8828,-1.0556;2.6344,-1.3906,.9578;3.2445,-1.9242,1.6927;1.276,-1.1196,1.2967;.9599,-1.3765,2.3278;.4537,-.6023,.5294;4.3791,-1.7866,-.7968;5.1915,-1.8464,-.0558;4.0129,-2.8076,-.9846;4.7996,-1.3957,-1.7358;2.0931,1.2478,-1.3311;6.0242,1.2287,.1962;6.8954,1.4305,.8267;6.1363,1.3761,-.8816;4.8562,.8299,.7194;4.6872,.5917,2.1813;5.6885,-.0341,2.9382;3.5021,.9808,2.8258;5.512,-.2592,4.3027;6.6063,-.3657,2.4465;3.3279,.7603,4.1909;2.7103,1.4642,2.2475;4.3315,.137,4.9336;6.2988,-.7557,4.8757;2.401,1.0747,4.6767;4.1924,-.0442,6.002;3.6645,.5776,-.1435;2.9561,1.5547,-.7303;3.1909,3.0286,-.6358;4.0037,3.2875,.0567;3.4374,3.4473,-1.6258;2.2709,3.5375,-.3035;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1</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=CoII_acac_ald_alk_iso_prod.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec</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=-4,25=1,30=1,70=32201,72=2,74=-54,116=-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=6,53=2/2,8</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="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 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:  "CoII_acac_ald_alk_iso_prod.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">2078</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">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">169</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6354.7052581744</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX=  0.270000</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=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C32H30CoF6N2O3(1+,3)</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">0.0762541 0.0480843 0.0435376</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1925  1916  1917  1922  1925 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3553.86078962785</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92400258888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063212961025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91983492105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004167667831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92746112387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007626202826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92761222547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151101597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92778691449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174689023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92781852926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031614771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92783074237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012213109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92783559567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004853295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92783932566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003729991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92784282442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003498764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92784649186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003667435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92784903092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002539066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785001271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000981784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785026703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785034562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785040596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785045625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785048342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785049734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.92785050385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</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">-3553.92785050</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">31</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0220</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.541788023513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.105758387437e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.607166935104e+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=  7527202816 LenX=  7518514134 LenY=  7514193972</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">2.0220</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="74">59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">0.71018 0.00004 0.00057 -0.00071 0.00015 -0.00097 -0.00496 -0.00009 -0.00004 -0.00001 0.00008 0.00058 -0.00927 -0.00083 -0.00011 -0.00113 0.00013 -0.00003 -0.00006 0.00034 0.00001 -0.00018 -0.00020 0.00039 -0.00030 0.00000 -0.00018 0.00195 -0.00005 0.00007 -0.00026 0.00197 -0.00089 -0.00009 -0.00003 -0.00015 -0.00105 -0.00013 -0.00007 -0.00010 0.00111 -0.02181 0.00781 0.09190 -0.01481 -0.02035 -0.00039 0.15028 0.00575 -0.00021 -0.00026 0.00059 0.00028 0.00294 -0.00033 -0.00035 -0.00193 0.00368 -0.00048 0.00568 0.00078 -0.00001 0.00051 0.00069 -0.00011 -0.00019 -0.00016 -0.00006 0.03204 0.00044 0.00079 -0.00003 0.00007 0.00046</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">375.65389 0.02339 0.32120 -0.39894 0.08193 -0.54252 -0.80208 -0.20467 -0.09474 -0.01927 0.04701 0.32704 -1.49828 -0.46869 -0.25042 -0.63398 0.07349 -0.07426 -0.13292 0.19090 0.03059 -0.37268 -0.42593 0.21745 -0.62819 0.00745 -0.36966 1.09724 -0.10597 0.03987 -0.14556 -0.59570 -0.50036 -0.20516 -0.07690 -0.33340 -0.58845 -0.28023 -0.15102 -0.21801 -0.33583 -12.25940 17.45286 51.65810 -33.09534 -11.43947 -0.88274 -45.54831 3.23003 -0.46950 -0.58994 1.32135 0.61550 1.65203 -0.74350 -0.77897 -1.08677 2.06948 -0.27115 3.19018 0.43642 -0.02748 0.28809 1.54773 -0.06318 -0.41576 -0.35629 -0.12472 18.00938 0.24554 0.44454 -0.06317 0.15075 1.03832</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">134.04265 0.00835 0.11461 -0.14235 0.02923 -0.19359 -0.28620 -0.07303 -0.03380 -0.00687 0.01678 0.11670 -0.53462 -0.16724 -0.08936 -0.22622 0.02622 -0.02650 -0.04743 0.06812 0.01092 -0.13298 -0.15198 0.07759 -0.22415 0.00266 -0.13190 0.39152 -0.03781 0.01423 -0.05194 -0.21256 -0.17854 -0.07321 -0.02744 -0.11896 -0.20997 -0.09999 -0.05389 -0.07779 -0.11983 -4.37446 6.22761 18.43289 -11.80924 -4.08189 -0.31498 -16.25277 1.15256 -0.16753 -0.21050 0.47149 0.21962 0.58949 -0.26530 -0.27796 -0.38779 0.73844 -0.09675 1.13834 0.15573 -0.00981 0.10280 0.55227 -0.02255 -0.14835 -0.12713 -0.04450 6.42619 0.08761 0.15862 -0.02254 0.05379 0.37050</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">125.30465 0.00780 0.10714 -0.13307 0.02733 -0.18097 -0.26755 -0.06827 -0.03160 -0.00643 0.01568 0.10909 -0.49977 -0.15634 -0.08353 -0.21147 0.02451 -0.02477 -0.04434 0.06368 0.01020 -0.12431 -0.14208 0.07253 -0.20954 0.00249 -0.12331 0.36600 -0.03535 0.01330 -0.04855 -0.19870 -0.16690 -0.06844 -0.02565 -0.11121 -0.19629 -0.09348 -0.05038 -0.07272 -0.11202 -4.08930 5.82165 17.23129 -11.03942 -3.81580 -0.29445 -15.19328 1.07742 -0.15661 -0.19678 0.44076 0.20531 0.55106 -0.24801 -0.25984 -0.36251 0.69031 -0.09045 1.06413 0.14557 -0.00917 0.09610 0.51627 -0.02108 -0.13868 -0.11885 -0.04160 6.00728 0.08190 0.14828 -0.02107 0.05028 0.34635</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="74">-0.215691 0.008965 0.003360 0.002261 0.002203 0.002189 0.006565 0.002243 0.000748 -0.002303 0.003100 0.001301 -0.005023 -0.000814 0.001341 -0.005686 -0.001133 -0.006018 -0.001295 0.001081 0.000975 0.000887 0.000596 -0.000166 0.000252 -0.000291 -0.000173 0.002203 0.000289 0.002952 -0.002866 0.012633 0.000079 0.000103 -0.000705 0.000532 -0.001207 -0.002000 -0.001020 -0.002059 0.012671 -0.001456 0.006010 -0.342579 -0.009736 0.007319 0.001821 -0.407068 0.012788 0.007882 0.001386 0.002617 0.002258 -0.004400 0.002283 0.000505 0.008191 0.002239 0.001808 -0.004858 -0.001988 0.002625 -0.003818 -0.003292 -0.001153 0.000780 -0.001286 -0.000703 -0.013626 0.002902 -0.002224 -0.000234 -0.000636 -0.001049</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="74">-1.662993 -0.005268 -0.004209 0.002316 -0.001682 0.003988 -0.011756 -0.001651 0.000167 0.006788 0.004885 -0.001434 0.006735 0.006465 -0.000417 0.015317 0.001620 0.009855 0.002616 -0.000715 -0.000617 -0.000733 -0.000602 0.001020 0.000510 0.000962 0.000684 -0.007981 -0.002067 -0.003830 0.006507 -0.028785 -0.001965 -0.001774 -0.001494 -0.001764 0.000745 0.002902 0.001141 0.003763 -0.041725 0.004320 -0.013044 0.500435 0.009840 0.027164 -0.012602 0.731991 -0.009591 -0.004434 -0.001097 -0.003471 0.001373 0.016195 -0.000827 -0.001014 -0.010112 0.007456 -0.001369 0.005992 0.005361 -0.001607 0.004849 0.004898 0.000404 -0.000829 -0.001011 -0.001056 0.047109 -0.001842 0.005111 0.002003 0.001714 0.003184</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="74">1.878684 -0.003698 0.000849 -0.004577 -0.000521 -0.006176 0.005191 -0.000592 -0.000915 -0.004486 -0.007985 0.000133 -0.001712 -0.005650 -0.000924 -0.009631 -0.000487 -0.003837 -0.001321 -0.000366 -0.000357 -0.000154 0.000007 -0.000854 -0.000763 -0.000671 -0.000512 0.005778 0.001778 0.000878 -0.003640 0.016152 0.001886 0.001671 0.002199 0.001232 0.000463 -0.000902 -0.000122 -0.001705 0.029053 -0.002864 0.007034 -0.157856 -0.000104 -0.034483 0.010781 -0.324923 -0.003196 -0.003448 -0.000289 0.000854 -0.003631 -0.011795 -0.001457 0.000509 0.001920 -0.009695 -0.000439 -0.001134 -0.003373 -0.001018 -0.001031 -0.001606 0.000749 0.000049 0.002297 0.001760 -0.033484 -0.001059 -0.002888 -0.001769 -0.001078 -0.002134</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="74">0.375721 -0.002246 -0.000181 0.000580 0.003050 0.006699 0.010067 -0.000939 0.002068 0.007425 -0.010512 -0.003046 -0.006904 -0.002806 -0.002115 -0.003351 -0.001428 0.001974 -0.000754 0.000499 0.000187 -0.000021 -0.000226 -0.001123 -0.000276 -0.000953 -0.000372 -0.003263 -0.001807 -0.001320 -0.008375 0.002126 0.000127 0.000288 0.001139 0.001342 -0.001214 -0.000772 -0.001459 -0.001538 -0.011954 0.008031 -0.002263 0.258781 -0.027313 -0.000663 -0.000290 0.422601 -0.004488 -0.002331 -0.005096 -0.000574 0.006499 -0.009883 0.001395 0.001351 0.010556 0.016044 0.000977 0.007269 0.005448 0.000428 0.005365 0.000774 0.001637 -0.000264 0.000086 0.000215 0.036993 -0.001321 0.001664 0.001914 0.001684 0.001254</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="74">1.986060 -0.013317 -0.000430 -0.007451 0.000807 -0.008505 -0.003451 -0.001627 -0.000845 -0.000492 -0.008748 0.001795 0.010234 -0.006747 -0.001032 -0.004989 0.003137 0.000694 0.000403 -0.001065 -0.001038 -0.000406 -0.000210 -0.000217 0.000391 -0.000129 0.000502 -0.000368 -0.002461 -0.013028 -0.008912 0.019443 -0.001667 -0.001873 -0.002018 -0.002368 0.000046 0.000162 -0.000482 0.000426 0.022161 -0.001371 0.000174 0.153604 0.051490 0.018382 -0.011891 0.096178 -0.012279 -0.002651 -0.005347 -0.004054 0.000748 -0.001791 0.001496 -0.001220 0.001904 0.005425 0.002893 0.007218 0.003723 0.001504 0.002333 0.002792 0.001897 0.001944 -0.000140 0.000754 0.000903 -0.009152 -0.000125 0.000343 -0.000356 0.000229</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="74">0.640974 0.000576 0.000527 -0.001388 -0.000973 -0.006438 -0.005286 0.000484 -0.001079 -0.004166 0.004618 0.001629 0.001136 -0.000262 0.000938 -0.002724 -0.000777 -0.005689 -0.000693 -0.000297 -0.000099 0.000306 0.000129 0.000266 -0.000615 -0.000079 -0.000240 0.006724 0.002259 -0.002003 0.004780 0.035432 -0.000449 -0.000420 -0.001825 -0.001738 0.002482 0.002264 0.002113 0.002615 0.014298 0.010524 -0.005460 0.488423 -0.022096 -0.010010 -0.000197 0.261176 0.002254 0.000694 0.004381 -0.000097 -0.003842 0.003969 0.000475 -0.000622 -0.000725 0.005631 0.001338 0.012438 0.003403 0.000081 0.004563 0.004768 0.001089 -0.000123 0.002429 0.000433 -0.003177 0.002254 0.000497 -0.000055 -0.001427 -0.000171</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">-0.0563 0.9882 -0.1427 0.8581 -0.0251 -0.5128 0.5103 0.1513 0.8466</matrix>
                     <vector3 dictRef="g:coupling.au">-1.7769 -1.4135 3.1904</vector3>
                     <vector3 dictRef="g:coupling.mhz">-224.391 -178.495 402.886</vector3>
                     <vector3 dictRef="g:coupling.g">-80.068 -63.691 143.76</vector3>
                     <vector3 dictRef="g:coupling.ten">-74.849 -59.539 134.388</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5378 0.105 0.8365 0.0248 0.9898 -0.1402 0.8427 -0.0961 -0.5297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -0.0054 0.0176</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.635 -0.725 2.361</vector3>
                     <vector3 dictRef="g:coupling.g">-0.584 -0.259 0.842</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.546 -0.242 0.787</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">0.0179 0.9947 -0.1009 0.173 0.0963 0.9802 0.9848 -0.035 -0.1704</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 8.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.572 0.111 0.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.204 0.039 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.191 0.037 0.154</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">0.5338 0.0733 0.8424 -0.2421 0.9678 0.0692 0.8102 0.2409 -0.5343</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 0.0021 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.264 0.278 0.986</vector3>
                     <vector3 dictRef="g:coupling.g">-0.451 0.099 0.352</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.422 0.093 0.329</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4597 0.8151 0.3524 0.1199 -0.3363 0.9341 0.8799 0.4717 0.0569</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -1.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.009 0.522</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.003 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.003 0.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4538 0.1647 0.8758 -0.6329 0.7514 0.1867 0.6273 0.639 -0.4452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0033 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.583 -0.437 2.019</vector3>
                     <vector3 dictRef="g:coupling.g">-0.565 -0.156 0.721</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.528 -0.146 0.674</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3706 0.9146 0.1619 0.5403 0.0705 0.8385 0.7555 0.3982 -0.5203</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0168 0.0025 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.647 0.097 0.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 0.035 0.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 0.032 0.183</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1541 0.9732 -0.1707 0.4323 0.089 0.8973 0.8885 -0.212 -0.407</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0013 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.005 -0.708 1.714</vector3>
                     <vector3 dictRef="g:coupling.g">-0.359 -0.253 0.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.335 -0.236 0.572</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.444 0.7461 0.4962 0.5574 -0.2036 0.8049 0.7015 0.634 -0.3254</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0012 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.951 -0.655 1.606</vector3>
                     <vector3 dictRef="g:coupling.g">-0.339 -0.234 0.573</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.317 -0.218 0.536</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6511 -0.5013 -0.5699 0.6056 -0.1095 0.7882 0.4576 0.8583 -0.2323</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0043 0.0119</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.049 -2.286 6.335</vector3>
                     <vector3 dictRef="g:coupling.g">-1.445 -0.816 2.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.351 -0.763 2.113</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5222 0.0885 0.8482 0.529 0.7465 -0.4036 0.6689 -0.6595 -0.3431</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0051 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.73 -0.679 2.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.617 -0.242 0.859</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.577 -0.227 0.803</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">0.5151 0.7305 -0.4484 0.028 0.5085 0.8606 0.8567 -0.4558 0.2415</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 0.0012 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.615 0.155 0.46</vector3>
                     <vector3 dictRef="g:coupling.g">-0.219 0.055 0.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.205 0.052 0.153</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">0.7609 0.2677 -0.5911 0.3442 0.6057 0.7174 -0.55 0.7493 -0.3688</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 0.0042 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.594 0.16 0.434</vector3>
                     <vector3 dictRef="g:coupling.g">-0.212 0.057 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.198 0.053 0.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5852 0.1086 0.8036 0.679 0.4762 -0.5588 -0.4433 0.8726 0.2049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0106 0.0028 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.422 0.372 1.051</vector3>
                     <vector3 dictRef="g:coupling.g">-0.508 0.133 0.375</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.474 0.124 0.35</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4353 0.8337 -0.3398 0.4467 0.1277 0.8855 0.7817 -0.5372 -0.3168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0013 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.016 -0.699 1.714</vector3>
                     <vector3 dictRef="g:coupling.g">-0.362 -0.249 0.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.339 -0.233 0.572</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5694 0.1422 0.8097 0.811 0.0641 -0.5816 -0.1346 0.9878 -0.0788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0136 -0.0024 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.827 -0.318 2.146</vector3>
                     <vector3 dictRef="g:coupling.g">-0.652 -0.114 0.766</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.61 -0.106 0.716</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">0.7548 0.1019 -0.648 0.3489 0.7742 0.5281 -0.5555 0.6247 -0.5488</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 4.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.539 0.06 0.479</vector3>
                     <vector3 dictRef="g:coupling.g">-0.192 0.021 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 0.02 0.16</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">0.7398 -0.2862 -0.609 0.6668 0.1911 0.7203 0.0898 0.9389 -0.3322</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0047 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.923 -2.51 6.433</vector3>
                     <vector3 dictRef="g:coupling.g">-1.4 -0.895 2.295</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.309 -0.837 2.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.7038 -0.0089 0.7104 0.6843 0.2601 0.6812 -0.1908 0.9655 -0.177</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0012 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.913 -0.63 1.543</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 -0.225 0.551</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.305 -0.21 0.515</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3891 0.2907 0.8741 -0.3311 0.9296 -0.1617 0.8596 0.2265 -0.458</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.126 -0.113 0.239</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.04 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.038 0.08</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">0.4801 -0.0084 0.8772 -0.0809 0.9953 0.0538 0.8735 0.0968 -0.4772</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.464 -0.32 0.785</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.114 0.28</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.107 0.262</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0881 0.8988 -0.4293 0.3339 0.4327 0.8374 0.9385 -0.0696 -0.3383</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.079 0.52</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.028 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.026 0.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1525 0.9781 -0.1419 0.332 0.0845 0.9395 0.9309 -0.1904 -0.3118</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -1.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.33 -0.028 0.358</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.01 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.009 0.119</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4855 0.1626 0.859 0.7072 0.5046 -0.4952 -0.514 0.8479 0.13</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.124 -0.109 0.234</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.039 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.037 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2063 0.324 0.9233 0.8436 0.537 -0.0 -0.4959 0.7789 -0.3841</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 1.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.535 0.039 0.497</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 0.014 0.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 0.013 0.166</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7368 0.3994 0.5455 -0.4818 -0.2558 0.8381 -0.4743 0.8804 -0.0039</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.453 -0.288 0.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.103 0.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 -0.096 0.247</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5885 -0.016 0.8084 0.693 0.5051 0.5145 -0.4165 0.8629 -0.2861</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -1.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.438 -0.035 0.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.013 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.012 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.21 0.9116 -0.3535 0.9471 -0.1 0.3048 -0.2425 0.3988 0.8844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 0.0024 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.522 0.326 1.196</vector3>
                     <vector3 dictRef="g:coupling.g">-0.543 0.116 0.427</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.508 0.109 0.399</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2744 0.9207 -0.2774 0.7855 -0.0483 0.617 -0.5547 0.3872 0.7365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0015 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.753 -0.818 2.571</vector3>
                     <vector3 dictRef="g:coupling.g">-0.626 -0.292 0.917</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.585 -0.273 0.858</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6477 0.2831 0.7073 -0.2073 0.9589 -0.194 0.7332 0.0209 -0.6797</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0031 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.591 -0.421 2.012</vector3>
                     <vector3 dictRef="g:coupling.g">-0.568 -0.15 0.718</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.531 -0.141 0.671</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.74 0.1614 0.653 0.4041 0.6695 -0.6233 -0.5378 0.725 0.4302</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.003 0.0156</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.685 -0.402 2.087</vector3>
                     <vector3 dictRef="g:coupling.g">-0.601 -0.144 0.745</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.562 -0.134 0.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1282 0.8555 -0.5017 0.8646 -0.3443 -0.3661 0.4859 0.3868 0.7838</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0492 0.0036 0.0457</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.563 -0.257 -3.306</vector3>
                     <vector3 dictRef="g:coupling.g">1.271 -0.092 -1.18</vector3>
                     <vector3 dictRef="g:coupling.ten">1.189 -0.086 -1.103</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.0462 0.99 0.1335 0.8608 -0.1073 0.4975 -0.5068 -0.092 0.8571</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -9.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.271 -0.121 0.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.043 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.04 0.131</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">-0.0677 0.9942 0.083 0.8317 0.0102 0.5551 -0.5511 -0.1066 0.8276</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0011 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.976 -0.61 1.586</vector3>
                     <vector3 dictRef="g:coupling.g">-0.348 -0.218 0.566</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.325 -0.203 0.529</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">-0.389 0.9017 0.1885 0.8119 0.2388 0.5327 -0.4354 -0.3603 0.825</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0017 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.263 -0.904 2.167</vector3>
                     <vector3 dictRef="g:coupling.g">-0.451 -0.323 0.773</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 -0.302 0.723</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">-0.1496 0.9318 0.3306 0.7811 -0.0937 0.6174 -0.6063 -0.3506 0.7138</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0015 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.385 -0.8 2.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.494 -0.286 0.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.462 -0.267 0.729</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">0.5891 0.6165 -0.5224 0.7846 -0.2819 0.5522 -0.1932 0.7352 0.6498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -7.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.338 -0.099 0.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.035 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.033 0.146</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">0.743 0.347 -0.5723 0.661 -0.2464 0.7088 -0.1049 0.9049 0.4124</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.326 -0.821 2.147</vector3>
                     <vector3 dictRef="g:coupling.g">-0.473 -0.293 0.766</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.442 -0.274 0.716</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">0.6088 0.6093 -0.508 0.7222 -0.1607 0.6727 -0.3282 0.7765 0.5379</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0011 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.109 -0.61 1.719</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.218 0.613</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 -0.204 0.573</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">-0.6094 -0.3795 0.6962 0.7725 -0.0862 0.6291 -0.1787 0.9212 0.3457</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0015 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.869 -0.822 2.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.667 -0.293 0.96</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.623 -0.274 0.898</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">0.2693 0.9308 -0.247 0.7897 -0.3603 -0.4966 0.5513 0.0613 0.8321</matrix>
                     <vector3 dictRef="g:coupling.au">-0.049 0.0042 0.0448</vector3>
                     <vector3 dictRef="g:coupling.mhz">3.544 -0.303 -3.241</vector3>
                     <vector3 dictRef="g:coupling.g">1.265 -0.108 -1.156</vector3>
                     <vector3 dictRef="g:coupling.ten">1.182 -0.101 -1.081</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">0.4712 -0.5961 0.6501 0.7998 -0.022 -0.5999 0.3719 0.8026 0.4663</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0135 -6.0E-4 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.813 -0.087 1.9</vector3>
                     <vector3 dictRef="g:coupling.g">-0.647 -0.031 0.678</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.605 -0.029 0.634</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1036 0.9647 0.242 0.9525 -0.0262 -0.3033 0.2863 -0.262 0.9216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 0.006 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.82 3.21 4.61</vector3>
                     <vector3 dictRef="g:coupling.g">-2.791 1.146 1.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.609 1.071 1.538</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">0.7042 0.1661 -0.6903 0.6657 -0.4927 0.5605 0.247 0.8542 0.4575</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4321 -0.4048 0.8369</vector3>
                     <vector3 dictRef="g:coupling.mhz">-57.984 -54.319 112.303</vector3>
                     <vector3 dictRef="g:coupling.g">-20.69 -19.382 40.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-19.341 -18.119 37.46</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.757 0.0954 -0.6464 0.2744 0.8513 0.4471 0.593 -0.5159 0.6183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0571 -0.0106 0.0677</vector3>
                     <vector3 dictRef="g:coupling.mhz">-30.49 -5.64 36.13</vector3>
                     <vector3 dictRef="g:coupling.g">-10.88 -2.012 12.892</vector3>
                     <vector3 dictRef="g:coupling.ten">-10.17 -1.881 12.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.341 0.1303 0.931 0.9184 0.2578 0.3003 -0.2009 0.9574 -0.2076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0426 0.0131 0.0295</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.719 1.764 3.955</vector3>
                     <vector3 dictRef="g:coupling.g">-2.041 0.629 1.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.908 0.588 1.319</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0463 0.9984 0.0319 0.821 -0.0562 0.5681 -0.569 1.0E-4 0.8224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0064 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.734 -3.407 10.142</vector3>
                     <vector3 dictRef="g:coupling.g">-2.403 -1.216 3.619</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.246 -1.137 3.383</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">0.9514 -0.3029 -0.0557 -0.0138 -0.2225 0.9748 0.3077 0.9267 0.2159</matrix>
                     <vector3 dictRef="g:coupling.au">-0.5473 -0.3859 0.9332</vector3>
                     <vector3 dictRef="g:coupling.mhz">39.599 27.924 -67.523</vector3>
                     <vector3 dictRef="g:coupling.g">14.13 9.964 -24.094</vector3>
                     <vector3 dictRef="g:coupling.ten">13.209 9.314 -22.523</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.2576 0.9563 0.1385 0.4259 -0.2411 0.8721 0.8673 -0.1657 -0.4694</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.0098 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.406 -1.317 2.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.502 -0.47 0.972</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.469 -0.439 0.908</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">0.1297 0.966 -0.2237 0.2486 0.1868 0.9504 0.9599 -0.1789 -0.2159</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.004 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.618 -2.137 4.755</vector3>
                     <vector3 dictRef="g:coupling.g">-0.934 -0.763 1.697</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.873 -0.713 1.586</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">0.3617 0.8549 -0.372 0.6684 0.0404 0.7427 0.6499 -0.5172 -0.5568</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0049 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.753 -2.595 5.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.982 -0.926 1.908</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.918 -0.865 1.784</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">0.2394 0.9417 0.2362 0.5791 -0.3338 0.7438 0.7793 -0.0413 -0.6253</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0023 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.943 -1.205 3.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.693 -0.43 1.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.648 -0.402 1.05</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">-0.446 0.6033 0.6611 0.5719 -0.3761 0.729 0.6885 0.7033 -0.1773</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0011 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.077 -0.567 4.644</vector3>
                     <vector3 dictRef="g:coupling.g">-1.455 -0.202 1.657</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.36 -0.189 1.549</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0908 -0.1061 0.9902 0.9243 0.3791 -0.0442 -0.3707 0.9193 0.1325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0124 -0.0084 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.662 -1.123 2.785</vector3>
                     <vector3 dictRef="g:coupling.g">-0.593 -0.401 0.994</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.554 -0.375 0.929</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3364 0.0188 0.9415 -0.3087 0.9424 -0.1291 0.8897 0.334 0.3113</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0013 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.057 -0.72 1.777</vector3>
                     <vector3 dictRef="g:coupling.g">-0.377 -0.257 0.634</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.353 -0.24 0.593</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">-0.5219 0.8518 -0.0459 0.4944 0.3459 0.7975 0.6952 0.3935 -0.6016</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -5.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.965 -0.276 1.241</vector3>
                     <vector3 dictRef="g:coupling.g">-0.344 -0.098 0.443</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.322 -0.092 0.414</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">-0.4177 0.9045 0.0855 -0.08 -0.1303 0.9882 0.905 0.406 0.1267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0151 0.0019 0.0132</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.02 0.25 1.77</vector3>
                     <vector3 dictRef="g:coupling.g">-0.721 0.089 0.632</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.674 0.083 0.591</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.607 0.2866 0.7412 0.4809 -0.61 0.6298 0.6326 0.7388 0.2324</matrix>
                     <vector3 dictRef="g:coupling.au">-0.012 -0.011 0.023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.605 -1.477 3.082</vector3>
                     <vector3 dictRef="g:coupling.g">-0.573 -0.527 1.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.535 -0.493 1.028</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3933 -0.4857 0.7806 -0.4844 0.8311 0.2731 0.7815 0.2707 0.5622</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0015 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.366 -0.201 0.567</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.072 0.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.067 0.189</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4716 -0.3761 0.7976 0.7937 -0.5751 0.1981 0.3842 0.7265 0.5698</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0083 0.0196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.512 -1.117 2.629</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 -0.399 0.938</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.504 -0.373 0.877</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7119 -0.128 -0.6906 0.5171 -0.5699 0.6386 0.4753 0.8117 0.3395</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0034 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.883 -0.456 1.339</vector3>
                     <vector3 dictRef="g:coupling.g">-0.315 -0.163 0.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.152 0.447</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">-0.2355 0.8737 0.4257 -0.2555 -0.4782 0.8402 0.9377 0.0891 0.3358</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.898 -0.812 1.71</vector3>
                     <vector3 dictRef="g:coupling.g">-0.32 -0.29 0.61</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.3 -0.271 0.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9079 -0.4173 -0.0401 -0.1454 -0.4031 0.9035 0.3932 0.8145 0.4267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0034 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.857 -0.462 1.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.306 -0.165 0.471</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 -0.154 0.44</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6576 -0.2627 0.7061 0.7309 -0.4496 0.5135 0.1826 0.8537 0.4876</matrix>
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                     <vector3 dictRef="g:coupling.ten">-1.064 -0.321 1.386</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8637 -0.3314 -0.3798 0.0037 0.7577 -0.6526 0.5041 0.5623 0.6556</matrix>
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                     <vector3 dictRef="g:coupling.mhz">-0.351 -0.071 0.422</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6407 -0.1021 0.761 0.001 0.991 0.1338 0.7678 -0.0865 0.6348</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.136 0.8749 -0.4649 0.9906 0.1282 -0.0485 -0.0172 0.4671 0.8841</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3644 0.9302 -0.0438 0.8905 0.3343 -0.3086 0.2724 0.1515 0.9502</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4484 0.2359 0.8621 0.7853 -0.3566 0.5061 0.4268 0.904 -0.0253</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.607 -0.1426 0.7818 0.2382 0.9712 -0.0078 0.7582 -0.1909 -0.6235</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4337 -0.143 0.8897 0.8764 -0.1626 -0.4533 0.2095 0.9763 0.0548</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4177 0.2149 0.8828 0.7592 -0.4512 0.4691 0.4991 0.8661 0.0254</matrix>
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                  </module>
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                             dataType="xsd:double"
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                  </module>
               </module>
            </module>
         </module>
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               </property>
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                  <array dataType="xsd:string" delimiter="|" size="1648">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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               <parameter dictRef="g:keyword">
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                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C32H30CoF6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">633.2776192000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h4-12H,3H2,1-2H3;1-6H;3H,1-2H3;/q;2*-2;+4/rC17H13CoF6N2O2.C15H17O/c1-10-7-11(2)28-18(27-10)25-5-3-12(16(19,20)21)8-14(25)15-9-13(17(22,23)24)4-6-26(15)18;1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14/h3-9H,1-2H3;4-12H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHC3HC3HO1CHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s46;s42;s49;s49;s49;;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s53s69;s70;s71;s71;s71;/rC:-.4319,-.8097,-1.5304;-2.7625,-.4428,-.0167;-3.8654,-.7154,.7871;-4.1317,-2.0405,1.1117;-3.3016,-3.0523,.6366;-2.2204,-2.6969,-.1588;-1.9681,-1.4264,-.4739;-4.5044,.0871,1.1528;-3.4818,-4.1017,.8735;-1.5244,-3.437,-.5572;-2.3529,.9133,-.4453;-2.9957,2.0866,-.0716;-1.2738,.932,-1.2528;-2.4972,3.2963,-.5518;-3.8669,2.064,.5831;-.8043,2.0877,-1.719;-1.3901,3.3058,-1.39;.0655,2.0227,-2.3748;-.9766,4.2319,-1.7882;-5.3199,-2.4035,1.9747;-5.9992,-1.3294,2.3751;-4.9343,-3.0678,3.0673;-6.1687,-3.1932,1.3112;-3.1666,4.5842,-.1263;-2.9232,4.8431,1.1621;-2.7403,5.6286,-.8336;-4.4919,4.51,-.271;1.8642,-2.1042,-3.4037;2.6328,-2.5437,-4.0385;1.6642,-.7182,-3.4691;1.1536,-2.9535,-2.5373;.233,-2.5731,-1.7493;2.5193,.1256,-4.3669;3.1098,-.4746,-5.0699;1.8895,.8381,-4.9191;3.2071,.7128,-3.7363;1.4729,-4.4194,-2.4956;.5721,-4.9938,-2.7624;2.2909,-4.6909,-3.1736;1.7433,-4.6969,-1.4652;.8123,-.0802,-2.7689;3.2418,-.892,-.3085;2.4385,-.8828,-1.0556;2.6344,-1.3906,.9578;3.2445,-1.9242,1.6927;1.276,-1.1196,1.2967;.9599,-1.3765,2.3278;.4537,-.6023,.5294;4.3791,-1.7866,-.7968;5.1915,-1.8464,-.0558;4.0129,-2.8076,-.9846;4.7996,-1.3957,-1.7358;2.0931,1.2478,-1.3311;6.0242,1.2287,.1962;6.8954,1.4305,.8267;6.1363,1.3761,-.8816;4.8562,.8299,.7194;4.6872,.5917,2.1813;5.6885,-.0341,2.9382;3.5021,.9808,2.8258;5.512,-.2592,4.3027;6.6063,-.3657,2.4465;3.3279,.7603,4.1909;2.7103,1.4642,2.2475;4.3315,.137,4.9336;6.2988,-.7557,4.8757;2.401,1.0747,4.6767;4.1924,-.0442,6.002;3.6645,.5776,-.1435;2.9561,1.5547,-.7303;3.1909,3.0286,-.6358;4.0037,3.2875,.0567;3.4374,3.4473,-1.6258;2.2709,3.5375,-.3035;/R:/0/N:33,37,5,17,6,16,28,3,12,30,31,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,41,32;71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20,21,22,23,24)(25,26)(27,28);(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1</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=CoII_acac_ald_alk_iso_prod.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton</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=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3</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=6,53=2/2,8</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="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 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:  "CoII_acac_ald_alk_iso_prod.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">2078</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">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">169</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6354.7052581744</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX=  0.250000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.750000  0.750000  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=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1023686565</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C32H30CoF6N2O3(1+,3)</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">0.0762541 0.0480843 0.0435376</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1925  1916  1917  1922  1925 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3552.71991397946</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75440935767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034495378211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74914321821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005266139459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75809941475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008956196541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75847463313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375218380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75854961873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074985595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75856551362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015894890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75857025887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004745253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75857337564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003116764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75857713204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003756400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75858161050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004478467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75858664398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005033474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75859191877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005274792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75859478312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002864345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75859638935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001606234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75859740678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001017434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75859816878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000761999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75859922478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001055992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860028763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001062850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860110011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000812483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860136235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860147441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860150155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860151317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860151825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860152195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860152813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860153789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860155100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860155665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860155866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.75860155984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001179</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">-3552.75860156</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">33</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.540590904721e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.105530736485e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.607359161985e+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=  7527202816 LenX=  7518514134 LenY=  7514193972</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">2.0281</scalar>
               </module>
               <module cmlx:templateRef="l508">
                  <array dataType="xsd:double" dictRef="cc:eener" size="1">-3552.75860156050</array>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3552.75860156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0281</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="74">59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 19 19 19 13 1 13 13 17 13 1 1 1 13 1 1 1 17 13 1 13 1 13 1 17 13 1 1 1 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">0.35045 0.00011 0.00025 -0.00018 -0.00013 -0.00076 -0.00489 -0.00007 -0.00003 -0.00005 0.00027 0.00015 -0.01226 -0.00023 -0.00009 -0.00078 -0.00025 -0.00008 -0.00005 0.00013 0.00001 -0.00010 -0.00010 0.00015 -0.00015 0.00000 -0.00009 0.00129 0.00002 0.00010 0.00010 -0.00121 -0.00130 -0.00014 0.00003 -0.00004 -0.00127 -0.00005 -0.00008 -0.00005 -0.00478 -0.01865 0.00763 0.04509 -0.01010 -0.02505 0.00050 0.11399 0.00608 -0.00018 -0.00029 0.00071 0.00028 0.00192 -0.00026 -0.00029 -0.00211 0.00168 -0.00056 0.00291 0.00028 0.00003 -0.00002 0.00035 -0.00017 -0.00011 -0.00007 -0.00003 0.03240 0.00017 0.00083 -0.00003 0.00010 0.00054</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">185.37240 0.06308 0.14306 -0.10027 -0.07267 -0.42573 -0.79003 -0.15744 -0.05645 -0.10844 0.15123 0.08440 -1.97988 -0.12925 -0.19842 -0.44021 -0.14329 -0.17600 -0.10575 0.07035 0.01865 -0.21150 -0.19998 0.08340 -0.32601 0.00459 -0.18543 0.72441 0.03470 0.05760 0.05481 0.36648 -0.73084 -0.31623 0.06000 -0.09358 -0.71149 -0.11545 -0.17488 -0.11014 1.44945 -10.48059 17.05941 25.34419 -22.58360 -14.08214 1.11629 -34.55092 3.41495 -0.40491 -0.64126 1.59594 0.61677 1.07771 -0.58979 -0.65655 -1.18560 0.94239 -0.31576 1.63406 0.15857 0.05633 -0.01171 0.77743 -0.09671 -0.24886 -0.15724 -0.06603 18.21162 0.09787 0.46742 -0.06607 0.21938 1.19648</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">66.14548 0.02251 0.05105 -0.03578 -0.02593 -0.15191 -0.28190 -0.05618 -0.02014 -0.03869 0.05396 0.03011 -0.70647 -0.04612 -0.07080 -0.15708 -0.05113 -0.06280 -0.03773 0.02510 0.00665 -0.07547 -0.07136 0.02976 -0.11633 0.00164 -0.06617 0.25849 0.01238 0.02055 0.01956 0.13077 -0.26078 -0.11284 0.02141 -0.03339 -0.25388 -0.04119 -0.06240 -0.03930 0.51720 -3.73974 6.08722 9.04344 -8.05839 -5.02486 0.39832 -12.32863 1.21854 -0.14448 -0.22882 0.56947 0.22008 0.38455 -0.21045 -0.23427 -0.42305 0.33627 -0.11267 0.58307 0.05658 0.02010 -0.00418 0.27741 -0.03451 -0.08880 -0.05611 -0.02356 6.49836 0.03492 0.16679 -0.02358 0.07828 0.42693</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="74">61.83358 0.02104 0.04772 -0.03345 -0.02424 -0.14201 -0.26353 -0.05252 -0.01883 -0.03617 0.05045 0.02815 -0.66042 -0.04311 -0.06619 -0.14684 -0.04780 -0.05871 -0.03527 0.02347 0.00622 -0.07055 -0.06671 0.02782 -0.10874 0.00153 -0.06185 0.24164 0.01157 0.01921 0.01828 0.12225 -0.24378 -0.10548 0.02001 -0.03122 -0.23733 -0.03851 -0.05833 -0.03674 0.48348 -3.49595 5.69041 8.45391 -7.53308 -4.69729 0.37235 -11.52495 1.13910 -0.13506 -0.21390 0.53235 0.20573 0.35949 -0.19673 -0.21900 -0.39547 0.31435 -0.10533 0.54506 0.05289 0.01879 -0.00391 0.25932 -0.03226 -0.08301 -0.05245 -0.02203 6.07474 0.03265 0.15591 -0.02204 0.07318 0.39910</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="74">0.204419 0.009644 0.003156 0.002370 0.002049 0.002757 0.008682 0.002252 0.000794 -0.002370 0.003785 0.001018 -0.004790 -0.000662 0.001266 -0.005207 -0.001088 -0.005827 -0.001265 0.001115 0.000982 0.000757 0.000794 -0.000159 0.000047 -0.000330 -0.000020 0.001765 0.000183 0.005468 -0.001127 0.019667 0.000348 0.000122 -0.000726 0.000442 -0.000745 -0.002006 -0.001056 -0.002068 0.003086 -0.003231 0.007812 -0.329326 -0.010453 0.013899 0.002002 -0.447617 0.013664 0.007789 0.001548 0.002566 0.002643 -0.004444 0.002050 0.000564 0.008761 0.001765 0.002009 -0.005169 -0.001557 0.002560 -0.003145 -0.003656 -0.001102 0.000691 -0.001455 -0.000670 -0.014347 0.002415 -0.002511 -0.000164 -0.000628 -0.000941</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="74">-1.566163 -0.007296 -0.003412 0.000193 -0.001056 0.002166 -0.009123 -0.001650 0.000115 0.006803 0.003095 -0.000332 0.006533 0.004205 -0.000264 0.012484 0.002316 0.009441 0.002608 -0.000750 -0.000684 -0.000625 -0.000577 0.000996 0.000620 0.000996 0.000586 -0.006357 -0.001910 -0.005865 0.004226 -0.038800 -0.001801 -0.001826 -0.001440 -0.001767 0.000395 0.002883 0.001132 0.003734 -0.035884 0.001875 -0.013147 0.479147 0.012962 0.015700 -0.011987 0.839448 -0.010552 -0.004345 -0.001265 -0.003303 0.001319 0.016725 -0.000573 -0.000802 -0.011287 0.007274 -0.001862 0.007352 0.004005 -0.001587 0.002693 0.005497 0.000321 -0.000789 -0.000907 -0.000989 0.050630 -0.002213 0.005500 0.001960 0.001741 0.003125</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="74">1.361744 -0.002348 0.000256 -0.002563 -0.000993 -0.004923 0.000441 -0.000603 -0.000909 -0.004433 -0.006880 -0.000685 -0.001744 -0.003544 -0.001002 -0.007277 -0.001228 -0.003614 -0.001343 -0.000365 -0.000299 -0.000132 -0.000217 -0.000837 -0.000667 -0.000665 -0.000565 0.004593 0.001727 0.000397 -0.003098 0.019133 0.001454 0.001704 0.002166 0.001325 0.000350 -0.000877 -0.000077 -0.001666 0.032797 0.001356 0.005336 -0.149821 -0.002510 -0.029599 0.009985 -0.391830 -0.003112 -0.003444 -0.000282 0.000737 -0.003962 -0.012281 -0.001477 0.000238 0.002526 -0.009039 -0.000147 -0.002183 -0.002448 -0.000973 0.000453 -0.001841 0.000780 0.000098 0.002362 0.001659 -0.036283 -0.000202 -0.002989 -0.001796 -0.001113 -0.002184</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="74">0.351922 -0.002704 -0.000206 0.001086 0.002862 0.007354 0.009801 -0.000853 0.002050 0.007206 -0.009849 -0.003007 -0.003288 -0.002714 -0.002131 -0.003368 -0.001627 0.001940 -0.000828 0.000528 0.000140 0.000234 0.000142 -0.001139 -0.000528 -0.000856 -0.000642 -0.003601 -0.001660 0.000418 -0.008484 0.001853 -0.000055 0.000314 0.001122 0.001271 -0.001156 -0.000724 -0.001473 -0.001462 -0.028879 0.008984 -0.002703 0.251192 -0.022023 -0.004323 -0.001339 0.478107 -0.005701 -0.002258 -0.005144 -0.000658 0.006591 -0.010487 0.001282 0.001260 0.010475 0.014864 0.000502 0.009254 0.004388 0.000498 0.003849 0.000867 0.001492 -0.000117 0.000134 0.000222 0.038823 -0.002389 0.001661 0.001897 0.001700 0.001360</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="74">2.044843 -0.010025 -0.001608 -0.004590 -0.000284 -0.005524 -0.003896 -0.001664 -0.000895 -0.000481 -0.005245 0.000424 0.007312 -0.003308 -0.000984 -0.001571 0.001886 0.000567 0.000384 -0.001014 -0.000933 -0.000585 -0.000340 -0.000158 0.000133 -0.000055 0.000275 -0.002885 -0.002317 -0.008791 -0.004895 0.006961 -0.001299 -0.001857 -0.001950 -0.002383 0.000097 0.000167 -0.000454 0.000392 0.019422 -0.001391 0.000767 0.140806 0.044869 0.017606 -0.009998 0.120415 -0.013024 -0.002623 -0.005379 -0.003897 0.000259 -0.002007 0.001357 -0.001148 0.002325 0.005377 0.002751 0.006916 0.003292 0.001514 0.002205 0.002508 0.001807 0.001771 0.000075 0.000792 0.001846 -0.010049 -0.000194 0.000336 -0.000371 0.000224</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="74">0.567911 -0.000606 0.000281 -0.000788 -0.001090 -0.005208 -0.005332 0.000420 -0.001078 -0.003924 0.004974 0.001549 0.000183 0.000062 0.000937 -0.002454 -0.000998 -0.005692 -0.000645 -0.000287 -0.000101 -0.000001 -0.000009 0.000261 -0.000125 -0.000046 -0.000077 0.006277 0.002107 -0.001572 0.004064 0.036834 -0.000143 -0.000408 -0.001799 -0.001736 0.002237 0.002234 0.002125 0.002742 0.019641 0.011220 -0.005303 0.477469 -0.015483 -0.019506 0.001213 0.292206 0.002650 0.000622 0.004163 -0.000184 -0.004018 0.003987 0.000517 -0.000486 -0.000718 0.005731 0.001150 0.012716 0.002882 0.000043 0.004012 0.004854 0.000969 -0.000022 0.002351 0.000464 -0.003744 0.003113 0.000712 -0.000020 -0.001472 -0.000185</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">0.0594 0.9732 -0.222 0.8013 -0.1791 -0.5708 0.5953 0.144 0.7905</matrix>
                     <vector3 dictRef="g:coupling.au">-1.6743 -1.3308 3.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-211.424 -168.051 379.476</vector3>
                     <vector3 dictRef="g:coupling.g">-75.441 -59.965 135.406</vector3>
                     <vector3 dictRef="g:coupling.ten">-70.524 -56.056 126.579</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4203 0.6505 0.6326 -0.2585 0.7541 -0.6038 0.8698 -0.0902 -0.4851</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0059 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.292 -0.79 2.082</vector3>
                     <vector3 dictRef="g:coupling.g">-0.461 -0.282 0.743</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.431 -0.263 0.694</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">0.0141 0.9975 -0.0699 0.4095 0.058 0.9105 0.9122 -0.0415 -0.4076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -4.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.461 -0.06 0.521</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.021 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.02 0.174</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">0.5106 0.0223 0.8596 -0.2229 0.9689 0.1072 0.8305 0.2463 -0.4997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -1.0E-4 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.713 -0.019 0.732</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.007 0.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 -0.006 0.244</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4374 0.8198 0.3696 0.3281 -0.2372 0.9144 0.8373 0.5212 -0.1652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -8.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.413 -0.109 0.522</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.039 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.036 0.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2948 0.2552 0.9209 -0.6859 0.7274 0.018 0.6653 0.637 -0.3895</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0049 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.092 -0.657 1.749</vector3>
                     <vector3 dictRef="g:coupling.g">-0.39 -0.234 0.624</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.364 -0.219 0.583</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3473 0.9073 0.2369 0.4316 -0.0696 0.8994 0.8325 0.4146 -0.3675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0143 -0.001 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.55 -0.039 0.589</vector3>
                     <vector3 dictRef="g:coupling.g">-0.196 -0.014 0.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.013 0.197</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1522 0.98 -0.1285 0.4274 0.0519 0.9026 0.8912 -0.1923 -0.4109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.98 -0.729 1.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.35 -0.26 0.61</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.327 -0.243 0.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4283 0.7529 0.4996 0.5616 -0.2113 0.7999 0.7079 0.6233 -0.3324</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.942 -0.668 1.611</vector3>
                     <vector3 dictRef="g:coupling.g">-0.336 -0.238 0.575</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.314 -0.223 0.537</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6645 -0.4945 -0.5602 0.5946 -0.1043 0.7973 0.4527 0.8629 -0.2247</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0043 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.909 -2.283 6.192</vector3>
                     <vector3 dictRef="g:coupling.g">-1.395 -0.815 2.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.304 -0.762 2.065</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2355 -0.1963 0.9518 0.6889 0.7245 -0.021 0.6855 -0.6607 -0.3059</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 -0.0064 0.0156</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.235 -0.861 2.096</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.307 0.748</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.412 -0.287 0.699</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">0.518 0.7158 -0.4684 0.4187 0.2653 0.8685 0.7459 -0.6459 -0.1623</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.473 -0.001 0.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.0 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.0 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7788 0.1512 -0.6088 0.4942 0.4499 0.7439 -0.3864 0.8802 -0.2757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0111 0.0032 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.43 0.124 0.305</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 0.044 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 0.041 0.102</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5802 0.1505 0.8005 0.67 0.4706 -0.5741 -0.4631 0.8694 0.1722</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 3.0E-4 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.796 0.036 0.76</vector3>
                     <vector3 dictRef="g:coupling.g">-0.284 0.013 0.271</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 0.012 0.253</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4286 0.8109 -0.3984 0.4699 0.1766 0.8649 0.7717 -0.5579 -0.3054</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0013 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.987 -0.718 1.705</vector3>
                     <vector3 dictRef="g:coupling.g">-0.352 -0.256 0.608</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.329 -0.24 0.569</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5292 0.1793 0.8293 0.8314 0.0855 -0.549 -0.1693 0.9801 -0.1038</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0045 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.182 -0.606 1.788</vector3>
                     <vector3 dictRef="g:coupling.g">-0.422 -0.216 0.638</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.394 -0.202 0.596</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">0.7223 0.091 -0.6855 0.5409 0.5433 0.6421 -0.4309 0.8346 -0.3432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -5.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.414 -0.065 0.479</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.023 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.022 0.16</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">0.7368 -0.296 -0.6078 0.6698 0.197 0.716 0.0922 0.9346 -0.3434</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0046 0.0117</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.775 -2.481 6.255</vector3>
                     <vector3 dictRef="g:coupling.g">-1.347 -0.885 2.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.259 -0.828 2.087</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6959 -0.0265 0.7176 0.6876 0.2638 0.6765 -0.2072 0.9642 -0.1654</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0012 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.903 -0.643 1.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.322 -0.229 0.551</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.301 -0.214 0.516</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0819 0.8078 0.5838 0.4923 -0.5421 0.681 0.8666 0.2316 -0.4421</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.117 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">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">0.4371 0.2346 0.8683 -0.1774 0.9689 -0.1725 0.8818 0.0786 -0.4651</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.4 -0.347 0.747</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.124 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.116 0.249</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2589 0.9275 -0.2698 0.3686 0.3531 0.8599 0.8928 0.1232 -0.4333</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.346 -0.193 0.539</vector3>
                     <vector3 dictRef="g:coupling.g">-0.124 -0.069 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.116 -0.064 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1221 0.9888 -0.0862 0.2768 0.1173 0.9537 0.9531 0.0926 -0.288</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.298 -0.159 0.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.057 0.163</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.053 0.152</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.043 -0.1638 0.9856 0.8534 0.507 0.1215 -0.5196 0.8463 0.118</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.117 -0.115 0.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.041 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.038 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1561 0.031 0.9873 0.8445 0.5226 0.1171 -0.5123 0.852 -0.1078</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.347 -0.131 0.479</vector3>
                     <vector3 dictRef="g:coupling.g">-0.124 -0.047 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.116 -0.044 0.16</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7814 0.3873 0.4893 -0.4425 -0.2089 0.8721 -0.44 0.898 -0.0081</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.396 -0.315 0.711</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 -0.112 0.254</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.132 -0.105 0.237</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5174 -0.2059 0.8306 0.6593 0.5228 0.5404 -0.5455 0.8272 -0.1347</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.36 -0.153 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.054 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.051 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1962 0.9111 -0.3624 0.8592 0.0184 0.5114 -0.4726 0.4117 0.7792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.292 -0.004 1.296</vector3>
                     <vector3 dictRef="g:coupling.g">-0.461 -0.001 0.462</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.431 -0.001 0.432</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2795 0.921 -0.2716 0.7901 -0.0599 0.6101 -0.5456 0.3851 0.7444</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0015 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.619 -0.79 2.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.578 -0.282 0.86</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.54 -0.263 0.804</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4167 0.6583 0.6269 -0.4413 0.7494 -0.4936 0.7947 0.071 -0.6028</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0051 0.0122</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.952 -0.681 1.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.34 -0.243 0.583</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.318 -0.227 0.545</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7976 0.3982 0.4531 -0.1883 -0.5493 0.8142 -0.573 0.7347 0.3631</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0047 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.093 -0.632 1.725</vector3>
                     <vector3 dictRef="g:coupling.g">-0.39 -0.225 0.615</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.365 -0.211 0.575</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0181 0.8987 -0.4381 0.9419 -0.1624 -0.2941 0.3355 0.4073 0.8495</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0567 0.0172 0.0395</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.104 -1.243 -2.861</vector3>
                     <vector3 dictRef="g:coupling.g">1.464 -0.443 -1.021</vector3>
                     <vector3 dictRef="g:coupling.ten">1.369 -0.415 -0.954</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.0677 0.9952 0.0704 0.8321 -0.0952 0.5465 -0.5506 -0.0216 0.8345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -5.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.244 -0.067 0.31</vector3>
                     <vector3 dictRef="g:coupling.g">-0.087 -0.024 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.022 0.104</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">-0.0979 0.9932 0.0622 0.83 0.047 0.5557 -0.549 -0.106 0.829</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0011 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.004 -0.589 1.593</vector3>
                     <vector3 dictRef="g:coupling.g">-0.358 -0.21 0.568</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.335 -0.196 0.531</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">-0.4088 0.8945 0.1812 0.8051 0.26 0.5331 -0.4298 -0.3638 0.8264</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0017 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.236 -0.883 2.119</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.315 0.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.412 -0.295 0.707</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">-0.1249 0.9323 0.3393 0.7946 -0.1108 0.5969 -0.5941 -0.3442 0.727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0015 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.371 -0.814 2.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.29 0.78</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.271 0.729</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">0.501 0.6604 -0.5594 0.8373 -0.2064 0.5063 -0.2188 0.722 0.6563</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -4.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.319 -0.054 0.373</vector3>
                     <vector3 dictRef="g:coupling.g">-0.114 -0.019 0.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.018 0.124</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">0.758 0.3368 -0.5586 0.6448 -0.2584 0.7193 -0.0979 0.9054 0.4131</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.308 -0.816 2.124</vector3>
                     <vector3 dictRef="g:coupling.g">-0.467 -0.291 0.758</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.436 -0.272 0.709</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">0.6286 0.6046 -0.4893 0.7072 -0.1824 0.6831 -0.3237 0.7754 0.5422</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0011 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.13 -0.595 1.725</vector3>
                     <vector3 dictRef="g:coupling.g">-0.403 -0.212 0.615</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.377 -0.198 0.575</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">-0.591 -0.3877 0.7074 0.7891 -0.0959 0.6068 -0.1674 0.9168 0.3626</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0016 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.866 -0.848 2.714</vector3>
                     <vector3 dictRef="g:coupling.g">-0.666 -0.303 0.968</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.622 -0.283 0.905</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">0.4758 0.834 -0.2793 0.7908 -0.5447 -0.2794 0.3851 0.0879 0.9187</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0589 0.0161 0.0428</vector3>
                     <vector3 dictRef="g:coupling.mhz">4.265 -1.166 -3.098</vector3>
                     <vector3 dictRef="g:coupling.g">1.522 -0.416 -1.106</vector3>
                     <vector3 dictRef="g:coupling.ten">1.423 -0.389 -1.034</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.5699 0.6496 -0.5033 0.7547 0.1714 -0.6333 0.3251 0.7407 0.5879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 -0.0 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.973 -0.003 1.976</vector3>
                     <vector3 dictRef="g:coupling.g">-0.704 -0.001 0.705</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.658 -0.001 0.659</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1065 0.9626 0.2492 -0.5353 -0.1557 0.8302 0.8379 -0.2218 0.4986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 0.0058 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.907 3.114 4.793</vector3>
                     <vector3 dictRef="g:coupling.g">-2.821 1.111 1.71</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.637 1.039 1.599</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">-0.5007 -0.2955 0.8136 0.8301 -0.4302 0.3547 0.2452 0.853 0.4607</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4099 -0.3993 0.8092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-55.003 -53.585 108.588</vector3>
                     <vector3 dictRef="g:coupling.g">-19.626 -19.121 38.747</vector3>
                     <vector3 dictRef="g:coupling.ten">-18.347 -17.874 36.221</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7532 0.1002 -0.6501 0.2853 0.8408 0.4602 0.5927 -0.532 0.6047</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0521 -0.003 0.0551</vector3>
                     <vector3 dictRef="g:coupling.mhz">-27.803 -1.592 29.395</vector3>
                     <vector3 dictRef="g:coupling.g">-9.921 -0.568 10.489</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.274 -0.531 9.805</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2705 0.2944 0.9166 0.7539 0.6569 0.0115 -0.5988 0.6941 -0.3996</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0411 0.0104 0.0307</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.51 1.395 4.114</vector3>
                     <vector3 dictRef="g:coupling.g">-1.966 0.498 1.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.838 0.465 1.372</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0821 0.9965 -0.0176 0.8238 -0.0579 0.5639 -0.5608 0.0607 0.8257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0047 0.0169</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.466 -2.532 8.999</vector3>
                     <vector3 dictRef="g:coupling.g">-2.307 -0.904 3.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.157 -0.845 3.002</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">0.948 -0.284 -0.1436 0.073 -0.2449 0.9668 0.3097 0.927 0.2114</matrix>
                     <vector3 dictRef="g:coupling.au">-0.6091 -0.4567 1.0658</vector3>
                     <vector3 dictRef="g:coupling.mhz">44.071 33.05 -77.121</vector3>
                     <vector3 dictRef="g:coupling.g">15.726 11.793 -27.519</vector3>
                     <vector3 dictRef="g:coupling.ten">14.7 11.024 -25.725</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.2735 0.9546 0.1181 0.4244 -0.2299 0.8758 0.8632 -0.1894 -0.4681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0101 0.022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.591 -1.358 2.949</vector3>
                     <vector3 dictRef="g:coupling.g">-0.568 -0.485 1.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.531 -0.453 0.984</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">0.1361 0.9731 -0.1858 0.2417 0.1492 0.9588 0.9608 -0.1754 -0.2149</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.004 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.55 -2.139 4.689</vector3>
                     <vector3 dictRef="g:coupling.g">-0.91 -0.763 1.673</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.851 -0.713 1.564</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">0.564 0.822 -0.079 0.4941 -0.2593 0.8298 0.6616 -0.5071 -0.5524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0048 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.772 -2.554 5.326</vector3>
                     <vector3 dictRef="g:coupling.g">-0.989 -0.911 1.9</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.925 -0.852 1.776</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 0.91 0.2989 0.549 -0.4122 0.7271 0.7849 -0.0449 -0.618</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0021 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.905 -1.121 3.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.68 -0.4 1.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.636 -0.374 1.01</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">-0.4042 0.6045 0.6864 0.594 -0.3972 0.6996 0.6955 0.6905 -0.1985</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0015 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.083 -0.779 4.862</vector3>
                     <vector3 dictRef="g:coupling.g">-1.457 -0.278 1.735</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.362 -0.26 1.622</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1243 -0.089 0.9882 0.9172 0.3904 -0.0802 -0.3786 0.9163 0.1302</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0087 0.0216</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.73 -1.172 2.902</vector3>
                     <vector3 dictRef="g:coupling.g">-0.617 -0.418 1.035</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.577 -0.391 0.968</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2971 -0.0809 0.9514 -0.3644 0.9306 -0.0347 0.8826 0.357 0.306</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0011 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.038 -0.584 1.622</vector3>
                     <vector3 dictRef="g:coupling.g">-0.37 -0.208 0.579</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.346 -0.195 0.541</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">-0.5546 0.8218 -0.131 0.3979 0.4001 0.8256 0.7308 0.4057 -0.5489</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -6.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.84 -0.294 1.134</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.105 0.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.28 -0.098 0.378</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">-0.3964 0.9141 0.0856 -0.1204 -0.1442 0.9822 0.9102 0.379 0.1672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0159 0.0023 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.133 0.315 1.818</vector3>
                     <vector3 dictRef="g:coupling.g">-0.761 0.112 0.649</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.712 0.105 0.607</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5401 0.1782 0.8225 -0.5666 0.6456 -0.512 0.6223 0.7426 0.2478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0103 0.0216</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.52 -1.384 2.904</vector3>
                     <vector3 dictRef="g:coupling.g">-0.542 -0.494 1.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.507 -0.462 0.969</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">0.3003 0.7052 -0.6423 -0.5167 0.6863 0.5119 0.8017 0.1782 0.5705</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0014 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.362 -0.186 0.547</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.066 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 -0.062 0.183</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3475 -0.4068 0.8448 0.8477 -0.5215 0.0975 0.4009 0.75 0.5261</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0101 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.496 -1.351 2.847</vector3>
                     <vector3 dictRef="g:coupling.g">-0.534 -0.482 1.016</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.499 -0.451 0.95</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">0.7249 -0.1307 -0.6763 0.4866 -0.5978 0.6371 0.4876 0.7909 0.3697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0026 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.727 -0.354 1.081</vector3>
                     <vector3 dictRef="g:coupling.g">-0.259 -0.126 0.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.243 -0.118 0.361</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">-0.2725 0.8212 0.5014 -0.2306 -0.5617 0.7945 0.9341 0.1008 0.3425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.921 -0.77 1.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.329 -0.275 0.603</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.307 -0.257 0.564</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9058 -0.42 -0.0566 -0.1851 -0.5123 0.8386 0.3812 0.7491 0.5417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0025 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.68 -0.333 1.013</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 -0.119 0.362</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.227 -0.111 0.338</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6711 -0.2457 0.6995 0.7237 -0.4221 0.546 0.1611 0.8726 0.4611</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0023 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.176 -1.211 4.387</vector3>
                     <vector3 dictRef="g:coupling.g">-1.133 -0.432 1.565</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.059 -0.404 1.463</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8636 -0.3291 -0.382 0.0145 0.7736 -0.6336 0.504 0.5416 0.6728</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -4.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.331 -0.06 0.391</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6453 -0.0949 0.758 -0.035 0.9949 0.0947 0.7631 -0.0346 0.6453</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1211 0.8809 -0.4575 0.9923 0.0955 -0.0786 0.0255 0.4635 0.8857</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3921 0.919 -0.0421 0.8716 0.3565 -0.3363 0.2941 0.1686 0.9408</matrix>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4393 0.2286 0.8688 0.7929 -0.356 0.4946 0.4224 0.9061 -0.0249</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6374 -0.1224 0.7608 0.2747 0.9585 -0.0759 0.7199 -0.2574 -0.6446</matrix>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5743 -0.1735 0.8001 0.7958 -0.1109 -0.5953 0.192 0.9786 0.0744</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0026 0.0059</vector3>
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                  </module>
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                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3702 0.1848 0.9104 0.7782 -0.4735 0.4126 0.5073 0.8612 0.0315</matrix>
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                  </module>
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                             dataType="xsd:double"
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                  </module>
               </module>
            </module>
         </module>
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            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7018 -2.5491 -2.1527 -7.0502 -2.1007 -3.9265</array>
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